N-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,3-benzodiazole-2-carboxamide

• ChemBase ID: 776826
• Molecular Formular: C12H12N6O
• Molecular Mass: 256.26328
• Monoisotopic Mass: 256.10725903
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)NCCn1ncnc1
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)NCCn1cncn1
• InChI: InChI=1S/C12H12N6O/c19-12(14-5-6-18-8-13-7-15-18)11-16-9-3-1-2-4-10(9)17-11/h1-4,7-8H,5-6H2,(H,14,19)(H,16,17)
• InChIKey: HZGPSIMVTQKUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,3-benzodiazole-2-carboxamide
• IUPAC Traditional name: N-[2-(1,2,4-triazol-1-yl)ethyl]-1H-1,3-benzodiazole-2-carboxamide
• Synonyms: N-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-benzimidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.827058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25382066
• LogD (pH = 7.4): 0.24045838
• Log P: 0.25442654
• Molar Refractivity: 80.5873 cm^3
• Polarizability: 26.699537 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -2.58
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4