Cas no 86999-26-0 (2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile)

2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile structure

86999-26-0 structure

Product Name:2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile

CAS No:86999-26-0

MF:C₅H₆N₄

MW:122.12793970108

MDL:MFCD08056064

CID:829452

PubChem ID:390144

Update Time:2024-10-26

2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile Chemical and Physical Properties

Names and Identifiers

- 2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile
- (5-METHYL-4H-1,2,4-TRIAZOL-3-YL)ACETONITRILE
- 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetonitrile
- 2-(5-methyl-4H-1,2,4-triazol-3-yl)acetonitrile
- (3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile
- (5-methyl-2H-[1,2,4]triazol-3-yl)-acetonitrile
- 2-(3-methyl-1H-1,2,4-triazol-5-yl)ethanenitrile
- 3-methyl-1,2,4-triazol-5-ylacetonitrile
- 3-methyl-5-cyanomethyl-1H-1,2,4-triazole
- 5-cyanomethyl-3-methyl-1H-[1,2,4]triazole
- NSC687212
- JPJXXDXAJJOQOX-UHFFFAOYSA-N
- SBB002335
- STK772144
- 1H-1,2,4-Triazole-3-acetonitrile, 5-methyl- (9CI)
- 3-Methyl-1H-1,2,4-triazole-5-acetonitrile (ACI)
- s-Triazole-3-acetonitrile, 5-methyl- (7CI)
- (5-Methyl-1H-[1,2,4]triazol-3-yl)-acetonitrile
- 5-Methyl-1H-1,2,4-triazole-3-acetonitrile
- NSC 687212
- NCGC00337103-01
- (5-Methyl-1H-1,2,4-triazol-3-yl)acetonitrile
- SCHEMBL4489551
- ALBB-030482
- (5-Methyl-2H-[1,2,4]triazol-3-yl)acetonitrile
- DB-354889
- NCI60_031417
- MFCD03424119
- AKOS005617665
- NSC-687212
- AKOS006237188
- AKOS005142227
- 86999-26-0
- (3-METHYL-1H-1,2,4-TRIAZOL-5-YL)METHYL CYANIDE
- Z2182115447
- AB01330607-02
- DTXSID70327791
- EN300-219689
- CS-M0177
- CS-14207
- F13322
- CHEMBL1977321
- MDL： MFCD08056064
- Inchi： 1S/C5H6N4/c1-4-7-5(2-3-6)9-8-4/h2H2,1H3,(H,7,8,9)
- InChI Key： JPJXXDXAJJOQOX-UHFFFAOYSA-N
- SMILES： N#CCC1NC(C)=NN=1

Computed Properties

Exact Mass: 122.05900
Monoisotopic Mass: 122.059246208g/mol
Isotope Atom Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Heavy Atom Count: 9
Rotatable Bond Count: 1
Complexity: 135
Covalently-Bonded Unit Count: 1
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count : 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Topological Polar Surface Area: 65.4
XLogP3: 0.1

Experimental Properties

PSA: 65.36000
LogP: 0.17918

2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile Security Information

Signal Word：warning
Hazard Statement： H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
Warning Statement： P264+P280+P305+P351+P338+P337+P313
Safety Instruction： H303+H313+H333
Storage Condition：storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)

2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile Customs Data

HS CODE：2933990090
Customs Data：

China Customs Code:
2933990090

Overview:

2933990090. Other heterocyclic compounds containing only nitrogen heteroatoms. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

Declaration elements:

Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

Summary:

2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile Pricemore >>

Related Categories	No.	Product Name	Cas No.	Purity	Specification	Price	update time
TRC	M327968-10mg	2-(3-methyl-1H-1,2,4-triazol-5-yl)acetonitrile	86999-26-0		10mg	$ 50.00	2022-06-04
TRC	M327968-50mg	2-(3-methyl-1H-1,2,4-triazol-5-yl)acetonitrile	86999-26-0		50mg	$ 185.00	2022-06-04
TRC	M327968-100mg	2-(3-methyl-1H-1,2,4-triazol-5-yl)acetonitrile	86999-26-0		100mg	$ 295.00	2022-06-04
SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd.	M34020-250mg	2-(3-methyl-1H-1,2,4-triazol-5-yl)acetonitrile	86999-26-0		250mg	￥3702.0	2021-09-08
SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd.	M34020-100mg	2-(3-methyl-1H-1,2,4-triazol-5-yl)acetonitrile	86999-26-0		100mg	￥1852.0	2021-09-08
ChemScence	CS-M0177-100mg	2-(3-methyl-1H-1,2,4-triazol-5-yl)acetonitrile	86999-26-0		100mg	$97.0	2022-04-26
abcr	AB552364-500 mg	(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile; .	86999-26-0		500MG	€472.80	2023-07-11
Chemenu	CM109542-250mg	2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile	86999-26-0	95%	250mg	$***	2023-05-29
Chemenu	CM109542-1g	2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile	86999-26-0	95%	1g	$***	2023-05-29
eNovation Chemicals LLC	D767375-100mg	(5-METHYL-4H-1,2,4-TRIAZOL-3-YL)ACETONITRILE	86999-26-0	98%	100mg	$185	2024-06-07

2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile Production Method

Production Method 1

140-87-4

124-42-5

86999-26-0

Reaction Conditions

1.1 Reagents: Sodium ethoxide Solvents: Ethanol ; 1 h, rt
1.2 24 h, rt

Reference

Reactions of amidines with some carboxylic acid hydrazides

Bahceci, Sule; et al, Indian Journal of Chemistry, 2005, (3), 568-572

Production Method 2

140-87-4

14777-27-6

86999-26-0

Reaction Conditions

1.1 Reagents: Potassium carbonate Solvents: Water ; 4 °C
1.2 Solvents: Methanol ; 2.5 h, 40 - 45 °C; 7 - 8 h, 55 - 56 °C
1.3 Solvents: Methanol ; 11 h, reflux

Reference

Design and chemical synthesis of [1,2,4]triazol[1,5-c]pyrimidin-5-yl amines, a novel class of VEGFR-2 kinase inhibitors

Kiselyov, Alexander S.; et al, Tetrahedron Letters, 2009, 50(27), 3809-3812

Production Method 3

86999-26-0

Reaction Conditions

1.1 Reagents: Hydrochloric acid Solvents: Methanol , Acetonitrile ; 0 - 6 °C
1.2 Solvents: Diethyl ether ; 0 - 6 °C; 6 °C → -4 °C; 4 d, -4 °C
2.1 Reagents: Potassium carbonate Solvents: Water ; 4 °C
2.2 Solvents: Methanol ; 2.5 h, 40 - 45 °C; 7 - 8 h, 55 - 56 °C
2.3 Solvents: Methanol ; 11 h, reflux

Reference

Design and chemical synthesis of [1,2,4]triazol[1,5-c]pyrimidin-5-yl amines, a novel class of VEGFR-2 kinase inhibitors

Kiselyov, Alexander S.; et al, Tetrahedron Letters, 2009, 50(27), 3809-3812

Production Method 4

140-87-4

154312-16-0

86999-26-0

Reaction Conditions

1.1 Solvents: Acetonitrile ; overnight, rt → 50 °C; 24 h, 50 °C → 105 °C

Reference

Combinatorial synthesis of 3,5-dimethylene substituted 1,2,4-triazoles

Woodard, Scott S.; et al, Combinatorial Chemistry & High Throughput Screening, 2011, 14(2), 132-137

Production Method 5

140-87-4

86999-26-0

Reaction Conditions

1.1 Reagents: Triethylamine Solvents: Ethanol ; 12 h, reflux
1.2 Reagents: Sodium bicarbonate Solvents: Water ; 12 h, basified, rt

Reference

An alternative approach to the synthesis of [1,2,4]triazolo[1,5-a]pyridine-8-carbonitriles, their crystal structure, and DFT calculations

Khomenko, Dmytro M. ; et al, Journal of Heterocyclic Chemistry, 2021, 58(6), 1278-1285

Production Method 6

105-56-6

86999-26-0

Reaction Conditions

1.1 Reagents: Hydrazine Solvents: Ethanol ; rt → reflux
2.1 Solvents: Acetonitrile ; overnight, rt → 50 °C; 24 h, 50 °C → 105 °C

Reference

Combinatorial synthesis of 3,5-dimethylene substituted 1,2,4-triazoles

Woodard, Scott S.; et al, Combinatorial Chemistry & High Throughput Screening, 2011, 14(2), 132-137

Production Method 7

86999-26-0

Reaction Conditions

1.1 Reagents: Hydrochloric acid ; 1 - 3 d, rt
2.1 Reagents: Hydrazine Solvents: Ethanol ; rt → reflux
3.1 Solvents: Acetonitrile ; overnight, rt → 50 °C; 24 h, 50 °C → 105 °C

Reference

Combinatorial synthesis of 3,5-dimethylene substituted 1,2,4-triazoles

Woodard, Scott S.; et al, Combinatorial Chemistry & High Throughput Screening, 2011, 14(2), 132-137

2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile Raw materials

2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile Preparation Products

2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile (86999-26-0)

2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile Related Literature

1. Examination of deposit in commercial diluted phosphoric acid

Analyst, 1880,5, 146-147
2. Enantio- & chemo-selective preparation of enantiomerically enriched aliphatic nitro alcohols using Candida parapsilosis ATCC 7330

Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
3. Enabling shape memory and healable effects in a conjugated polymer by incorporating siloxane via dynamic imine bond?

Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Eunju Nam,Jiyeon Han,Sunhee Choi,Mi Hee Lim Chem. Commun., 2021,57, 7637-7640
5. Fast-Track to Research Data Management in Experimental Material Science-Setting the Ground for Research Group Level Materials Digitalization.

LarsBanko,AlfredLudwig

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Cas no 86999-26-0 (2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile)

2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile Chemical and Physical Properties

Names and Identifiers

Computed Properties

Experimental Properties

2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile Security Information

2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile Customs Data

China Customs Code:

Overview:

Declaration elements:

Summary:

2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile Pricemore >>

2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile Production Method

Production Method 1

Production Method 2

Production Method 3

Production Method 4

Production Method 5

Production Method 6

Production Method 7

2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile Raw materials

2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile Preparation Products

2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile Related Literature

86999-26-0 (2-(3-Methyl-1H-1,2,4-triazol-5-yl)acetonitrile) Related Products