3-cyclopropyl-5-(3-methoxyphenyl)-1H-1,2,4-triazole

• ChemBase ID: 556728
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1c(n[nH]c1c1cc(OC)ccc1)C1CC1
• Canonical SMILES: COc1cccc(c1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C12H13N3O/c1-16-10-4-2-3-9(7-10)12-13-11(14-15-12)8-5-6-8/h2-4,7-8H,5-6H2,1H3,(H,13,14,15)
• InChIKey: YPWHWWIIKQEHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-(3-methoxyphenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-(3-methoxyphenyl)-1H-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-(3-methoxyphenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.200041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7191157
• LogD (pH = 7.4): 2.6580687
• Log P: 2.720025
• Molar Refractivity: 72.5079 cm^3
• Polarizability: 23.752539 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -2.35
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3