Cas no 61404-54-4 (3-thioxo-6-(3,4,5-trimethoxybenzyl)-3,4-dihydro-1,2,4-triazin-5(2H)-one)
61404-54-4 structure
Product Name:3-thioxo-6-(3,4,5-trimethoxybenzyl)-3,4-dihydro-1,2,4-triazin-5(2H)-one
CAS No:61404-54-4
MF:C13H15N3O4S
MW:309.340901613235
CID:954450
PubChem ID:5181013
Update Time:2025-04-19
3-thioxo-6-(3,4,5-trimethoxybenzyl)-3,4-dihydro-1,2,4-triazin-5(2H)-one Chemical and Physical Properties
Names and Identifiers
-
- 3-thioxo-6-(3,4,5-trimethoxybenzyl)-3,4-dihydro-1,2,4-triazin-5(2H)-one
- 3-Thioxo-6-[3,4,5-trimethoxybenzyl]-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
- 3-sulfanylidene-6-[(3,4,5-trimethoxyphenyl)methyl]-2H-1,2,4-triazin-5-one
- 3-thioxo-6-(3,4,5-trimethoxy-benzyl)-3,4-dihydro-2H-[1,2,4]triazin-5-one
- AC1NPLGN
- NSC286706
- NSC-286706
- 61404-54-4
- HQNNAYGMXKUAIH-UHFFFAOYSA-N
- DTXSID80409219
- 3-Thioxo-6-(3,4,5-trimethoxybenzyl)-3,4-dihydro-1,2,4-triazin-5(2H)-one #
- DS-014418
-
- Inchi： 1S/C13H15N3O4S/c1-18-9-5-7(6-10(19-2)11(9)20-3)4-8-12(17)14-13(21)16-15-8/h5-6H,4H2,1-3H3,(H2,14,16,17,21)
- InChI Key： HQNNAYGMXKUAIH-UHFFFAOYSA-N
- SMILES： S=C1NN=C(C(N1)=O)CC1C=C(C(=C(C=1)OC)OC)OC
Computed Properties
- Exact Mass: 309.07845
- Monoisotopic Mass: 309.078327
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 21
- Rotatable Bond Count: 5
- Complexity: 429
- 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: 113
- XLogP3: 1.2
Experimental Properties
- Density: 1.39
- Boiling Point: °Cat760mmHg
- Flash Point: °C
- Refractive Index: 1.623
- PSA: 81.18
- LogP: 1.44410
3-thioxo-6-(3,4,5-trimethoxybenzyl)-3,4-dihydro-1,2,4-triazin-5(2H)-one Related Literature
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
-
Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
-
Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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