4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase ID: 429004
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: n1c(n[nH]c1CC(C)C)c1ccc(C(=O)N)cc1
• Canonical SMILES: CC(Cc1[nH]nc(n1)c1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C13H16N4O/c1-8(2)7-11-15-13(17-16-11)10-5-3-9(4-6-10)12(14)18/h3-6,8H,7H2,1-2H3,(H2,14,18)(H,15,16,17)
• InChIKey: RVJMZNUHWHAWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC Traditional name: 4-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]benzamide
• Synonyms: 4-(5-isobutyl-1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.210115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.355587
• LogD (pH = 7.4): 2.3550699
• Log P: 2.3557246
• Molar Refractivity: 81.6262 cm^3
• Polarizability: 26.644093 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -2.75
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4