N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 456253
• Molecular Formular: C11H11N7OS
• Molecular Mass: 289.31634
• Monoisotopic Mass: 289.07457901
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCCSc1ncn[nH]1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCCSc1ncn[nH]1
• InChI: InChI=1S/C11H11N7OS/c19-10(12-3-4-20-11-13-6-14-17-11)7-1-2-8-9(5-7)16-18-15-8/h1-2,5-6H,3-4H2,(H,12,19)(H,13,14,17)(H,15,16,18)
• InChIKey: LHXRUTJKKPBKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3448977
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8417295
• LogD (pH = 7.4): 0.5007896
• Log P: 0.84776545
• Molar Refractivity: 77.4191 cm^3
• Polarizability: 28.911642 Å^3
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.81
• LOG S: -2.0
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 5