3-(2-methylpropyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole

• ChemBase ID: 435037
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: c1(nc(n[nH]1)CC(C)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(OC)c(OC)ccc1c1[nH]nc(n1)CC(C)C
• InChI: InChI=1S/C15H21N3O3/c1-9(2)8-12-16-15(18-17-12)10-6-7-11(19-3)14(21-5)13(10)20-4/h6-7,9H,8H2,1-5H3,(H,16,17,18)
• InChIKey: NNAJXWZQWAPDDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-methylpropyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole
• Synonyms: 3-isobutyl-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.922543
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9881608
• LogD (pH = 7.4): 2.8794293
• Log P: 2.9897995
• Molar Refractivity: 91.8116 cm^3
• Polarizability: 31.370821 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -3.33
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 6