4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate

• ChemBase ID: 4166
• Molecular Formular: C16H14N6O3S
• Molecular Mass: 370.38576
• Monoisotopic Mass: 370.08480934
• SMILES: S(=O)(=O)(Oc1ccc(CN(n2cnnc2)c2ccc(cc2)C#N)cc1)N
• Canonical SMILES: N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(cc1)OS(=O)(=O)N
• InChI: InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)
• InChIKey: WEXGHQDVDVWOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate
• IUPAC Traditional name: 4-{[(4-cyanophenyl)(1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate
• Synonyms: 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE

Database IDs

• PubChem SID: 46507413; 160967598
• PubChem CID: 4369413

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.790623
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.60104537
• LogD (pH = 7.4): 0.6009772
• Log P: 0.6011347
• Molar Refractivity: 107.9679 cm^3
• Polarizability: 36.29283 Å^3
• Polar Surface Area: 127.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.52
• LOG S: -3.19
• Solubility (Water): 2.39e-01 g/l

DETAILS

DrugBank - DB04601

Drug information: experimental