IQV
Summary
| Name: | (4S)-5,8-dimethyl-2-{(E)-2-[1-methyl-3-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyrazine |
| Formula: | C15 H15 N9 |
| Formal charge: | 0 |
| Formula weight: | 321.34 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-5,8-dimethyl-2-{(E)-2-[1-methyl-3-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyrazine |
| OpenEye OEToolkits | 2.0.7 | 5,8-dimethyl-2-[(~{E})-2-[2-methyl-5-(1~{H}-pyrazol-4-yl)-1,2,4-triazol-3-yl]ethenyl]-[1,2,4]triazolo[1,5-a]pyrazine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1ncc(C)n2nc(nc12)/C=C/c1nc(nn1C)c1c[NH]nc1 |
| InChI | InChI | 1.03 | InChI=1S/C15H15N9/c1-9-6-16-10(2)15-19-12(21-24(9)15)4-5-13-20-14(22-23(13)3)11-7-17-18-8-11/h4-8H,1-3H3,(H,17,18) |
| InChIKey | InChI | 1.03 | GXJIFDOCCFNCBK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(nc1/C=C/c2nn3c(C)cnc(C)c3n2)c4c[nH]nc4 |
| SMILES | CACTVS | 3.385 | Cn1nc(nc1C=Cc2nn3c(C)cnc(C)c3n2)c4c[nH]nc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c2n1nc(n2)/C=C/c3nc(nn3C)c4c[nH]nc4)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c2n1nc(n2)C=Cc3nc(nn3C)c4c[nH]nc4)C |
