TR4
Summary
| Name: | 5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile |
| Formula: | C11 H10 N4 S |
| Formal charge: | 0 |
| Formula weight: | 230.289 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile |
| OpenEye OEToolkits | 1.7.0 | 5-azanyl-3-methylsulfanyl-1-phenyl-pyrazole-4-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc1c(N)n(nc1SC)c2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.370 | CSc1nn(c(N)c1C#N)c2ccccc2 |
| SMILES | CACTVS | 3.370 | CSc1nn(c(N)c1C#N)c2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CSc1c(c(n(n1)c2ccccc2)N)C#N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CSc1c(c(n(n1)c2ccccc2)N)C#N |
| InChI | InChI | 1.03 | InChI=1S/C11H10N4S/c1-16-11-9(7-12)10(13)15(14-11)8-5-3-2-4-6-8/h2-6H,13H2,1H3 |
| InChIKey | InChI | 1.03 | IIOQJYJHSDCILE-UHFFFAOYSA-N |
