5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbothioamide

• ChemBase ID: 5305
• Molecular Formular: C15H13F2N7O2S2
• Molecular Mass: 425.4362264
• Monoisotopic Mass: 425.05402113
• SMILES: Fc1cccc(F)c1NC(=S)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: Fc1cccc(c1NC(=S)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N)F
• InChI: InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
• InChIKey: ARIOBGGRZJITQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbothioamide
• IUPAC Traditional name: 5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1,2,4-triazole-1-carbothioamide
• Synonyms: 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE

Database IDs

• PubChem SID: 160968734; 99444135
• PubChem CID: 5330812

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.993748
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.5736241
• LogD (pH = 7.4): 2.5632129
• Log P: 2.5737584
• Molar Refractivity: 106.5091 cm^3
• Polarizability: 38.90945 Å^3
• Polar Surface Area: 140.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.94
• LOG S: -4.69
• Solubility (Water): 8.75e-03 g/l

DETAILS

DrugBank - DB07664

Drug information: experimental