XRP
Summary
| Name: | 3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole |
| Formula: | C16 H15 N3 S |
| Formal charge: | 0 |
| Formula weight: | 281.375 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole |
| OpenEye OEToolkits | 2.0.7 | 3-[(4-methylphenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cccc(c1)n2cnc(n2)SCc3ccc(cc3)C |
| InChI | InChI | 1.03 | InChI=1S/C16H15N3S/c1-13-7-9-14(10-8-13)11-20-16-17-12-19(18-16)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3 |
| InChIKey | InChI | 1.03 | JAVBFNWBMPZICK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(CSc2ncn(n2)c3ccccc3)cc1 |
| SMILES | CACTVS | 3.385 | Cc1ccc(CSc2ncn(n2)c3ccccc3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)CSc2ncn(n2)c3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)CSc2ncn(n2)c3ccccc3 |
