W7U
Summary
| Name: | 3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-1H-pyrazol-5-ol |
| Formula: | C11 H11 Cl N2 O S |
| Formal charge: | 0 |
| Formula weight: | 254.736 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-1H-pyrazol-5-ol |
| OpenEye OEToolkits | 3.1.0.0 | 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-pyrazol-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cn1nc(CSc2ccc(Cl)cc2)cc1O |
| InChI | InChI | 1.06 | InChI=1S/C11H11ClN2OS/c1-14-11(15)6-9(13-14)7-16-10-4-2-8(12)3-5-10/h2-6,15H,7H2,1H3 |
| InChIKey | InChI | 1.06 | SKNXMYGKUCMKBA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(CSc2ccc(Cl)cc2)cc1O |
| SMILES | CACTVS | 3.385 | Cn1nc(CSc2ccc(Cl)cc2)cc1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cn1c(cc(n1)CSc2ccc(cc2)Cl)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cn1c(cc(n1)CSc2ccc(cc2)Cl)O |
