A1BYG
Summary
| Name: | N-[(2-ethynyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-3-carboxamide |
| Formula: | C10 H8 N4 O S |
| Formal charge: | 0 |
| Formula weight: | 232.262 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(2-ethynyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(2-ethynyl-1,3-thiazol-4-yl)methyl]-1~{H}-pyrazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | C#Cc1nc(CNC(=O)c2cc[NH]n2)cs1 |
| InChI | InChI | 1.06 | InChI=1S/C10H8N4OS/c1-2-9-13-7(6-16-9)5-11-10(15)8-3-4-12-14-8/h1,3-4,6H,5H2,(H,11,15)(H,12,14) |
| InChIKey | InChI | 1.06 | QZZKYRHBNYHOGS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(NCc1csc(n1)C#C)c2cc[nH]n2 |
| SMILES | CACTVS | 3.385 | O=C(NCc1csc(n1)C#C)c2cc[nH]n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C#Cc1nc(cs1)CNC(=O)c2cc[nH]n2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C#Cc1nc(cs1)CNC(=O)c2cc[nH]n2 |
