Cas no 90951-22-7 (1H-1,2,4-Triazole,3-butyl-5-(1-methylethyl)-)
90951-22-7 structure
Product Name:1H-1,2,4-Triazole,3-butyl-5-(1-methylethyl)-
CAS No:90951-22-7
MF:C9H17N3
MW:167.251381635666
CID:799021
PubChem ID:45096364
Update Time:2025-04-19
1H-1,2,4-Triazole,3-butyl-5-(1-methylethyl)- Chemical and Physical Properties
Names and Identifiers
-
- 1H-1,2,4-Triazole,3-butyl-5-(1-methylethyl)-
- s-Triazole, 3-butyl-5-isopropyl- (7CI)
- 3-Butyl-5-isopropyl-1H-1,2,4-triazole
- 90951-22-7
- AKOS010604727
- s-Triazole,3-butyl-5-isopropyl-(7ci)
-
- Inchi： 1S/C9H17N3/c1-4-5-6-8-10-9(7(2)3)12-11-8/h7H,4-6H2,1-3H3,(H,10,11,12)
- InChI Key： KEKKQVPRPUBQHM-UHFFFAOYSA-N
- SMILES： N1C(C(C)C)=NNC=1CCCC
Computed Properties
- Exact Mass: 167.142
- Monoisotopic Mass: 167.142
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 4
- Complexity: 125
- 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: 41.6A^2
- XLogP3: 2.9
1H-1,2,4-Triazole,3-butyl-5-(1-methylethyl)- Related Literature
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Julia M. Yeomans Soft Matter, 2010,6, 703-704
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Riccardo Spezia,Stefan Knecht,Benedetta Mennucci Phys. Chem. Chem. Phys., 2017,19, 17156-17166
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Dongjia Han,Bing Xue,Juan Du,Tomohiro Miyatake,Hitoshi Tamiaki,Xin Xing,Wei Yuan,Yanyan Li Phys. Chem. Chem. Phys., 2016,18, 24252-24260
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Kevin M. Koo,Abu Ali Ibn Sina,Laura G. Carrascosa,Muhammad J. A. Shiddiky Analyst, 2014,139, 6178-6184
90951-22-7 (1H-1,2,4-Triazole,3-butyl-5-(1-methylethyl)-) Related Products
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