| CAS Number | 1096940-68-9 |
| Catalog Number | AG019VXT |
| Chemical Name | 4-(2,4-dimethylphenyl)-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol |
| IUPAC Name | 4-(2,4-dimethylphenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione |
| InChI | InChI=1S/C15H14N4S/c1-10-6-7-13(11(2)9-10)19-14(17-18-15(19)20)12-5-3-4-8-16-12/h3-9H,1-2H3,(H,18,20) |
| InChI Key | KLMIZCJFWTYATK-UHFFFAOYSA-N |
| MDL Number | MFCD12165891 |
| Molecular Formula | C15H14N4S |
| Molecular Weight | 282.3635 |
| SMILES | CC1=CC(C)=C(N2C(C3=NC=CC=C3)=NN=C2S)C=C1 |
| Synonyms | 4-(2,4-dimethylphenyl)-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol,
1096940-68-9,
AC1Q2HXU,
CTK6B6745,
CTK8F5255,
ZINC36379563,
AKOS009323649,
NE22378,
EN300-49808,
|
| Complexity | 409 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 282.094g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 282.365g/mol |
| Monoisotopic Mass | 282.094g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 72.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
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