XS5
Summary
| Name: | (1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile |
| Formula: | C20 H16 Cl F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 414.817 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile |
| OpenEye OEToolkits | 2.0.7 | 2-chloranyl-5-(5-cyclopropyloxy-2-fluoranyl-phenyl)-4-[(4-methyl-5-oxidanylidene-1~{H}-1,2,4-triazol-3-yl)methoxy]benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(OC2CC2)cc1c1cc(C#N)c(Cl)cc1OCC1=NNC(=O)N1C |
| InChI | InChI | 1.06 | InChI=1S/C20H16ClFN4O3/c1-26-19(24-25-20(26)27)10-28-18-8-16(21)11(9-23)6-15(18)14-7-13(4-5-17(14)22)29-12-2-3-12/h4-8,12H,2-3,10H2,1H3,(H,25,27) |
| InChIKey | InChI | 1.06 | FUYSSUNMLZTNTR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)NN=C1COc2cc(Cl)c(cc2c3cc(OC4CC4)ccc3F)C#N |
| SMILES | CACTVS | 3.385 | CN1C(=O)NN=C1COc2cc(Cl)c(cc2c3cc(OC4CC4)ccc3F)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C(=NNC1=O)COc2cc(c(cc2c3cc(ccc3F)OC4CC4)C#N)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C(=NNC1=O)COc2cc(c(cc2c3cc(ccc3F)OC4CC4)C#N)Cl |
