M4G
Summary
Name: | [4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid |
Formula: | C17 H17 N7 O6 S |
Formal charge: | 0 |
Formula weight: | 447.425 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | [4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid |
OpenEye OEToolkits | 2.0.7 | 2-[4-[[5-azanyl-3-[(4-sulfamoylphenyl)amino]-1,2,4-triazol-1-yl]carbonylamino]phenoxy]ethanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O(c3ccc(NC(n1nc(nc1N)Nc2ccc(cc2)S(N)(=O)=O)=O)cc3)CC(O)=O |
InChI | InChI | 1.03 | InChI=1S/C17H17N7O6S/c18-15-22-16(20-10-3-7-13(8-4-10)31(19,28)29)23-24(15)17(27)21-11-1-5-12(6-2-11)30-9-14(25)26/h1-8H,9H2,(H,21,27)(H,25,26)(H2,19,28,29)(H3,18,20,22,23) |
InChIKey | InChI | 1.03 | QQXWNIAQCDPFCH-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(OCC(O)=O)cc3 |
SMILES | CACTVS | 3.385 | Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(OCC(O)=O)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1NC(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)OCC(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1NC(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)OCC(=O)O |