N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 368591
• Molecular Formular: C13H14N6O
• Molecular Mass: 270.28986
• Monoisotopic Mass: 270.1229091
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)c1ncn[nH]1)C
• Canonical SMILES: O=C(N(Cc1nc2c(n1C)cccc2)C)c1ncn[nH]1
• InChI: InChI=1S/C13H14N6O/c1-18(13(20)12-14-8-15-17-12)7-11-16-9-5-3-4-6-10(9)19(11)2/h3-6,8H,7H2,1-2H3,(H,14,15,17)
• InChIKey: ZCQAMRASVVHUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.184785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3974374
• LogD (pH = 7.4): -0.5367558
• Log P: 0.32168746
• Molar Refractivity: 75.0153 cm^3
• Polarizability: 28.456339 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -1.67
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3