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

• ChemBase ID: 662426
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n1c([nH]nc1CC(C)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1[nH]nc(n1)CC(C)C
• InChI: InChI=1S/C14H17N3O2/c1-9(2)8-12-15-13(17-16-12)10-6-4-5-7-11(10)14(18)19-3/h4-7,9H,8H2,1-3H3,(H,15,16,17)
• InChIKey: UJKBFSBNZZPVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7471447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6310914
• LogD (pH = 7.4): 3.47772
• Log P: 3.6335213
• Molar Refractivity: 84.4473 cm^3
• Polarizability: 28.232489 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -4.12
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5