[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]methanamine

• ChemBase ID: 829790
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: n1(c(nnc1)CN)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1CN)C
• InChI: InChI=1S/C11H14N4O/c1-8-3-4-10(16-2)9(5-8)15-7-13-14-11(15)6-12/h3-5,7H,6,12H2,1-2H3
• InChIKey: AYNYWNWGIMZTET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]methanamine
• IUPAC Traditional name: [4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]methanamine
• Synonyms: 1-[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9582042
• LogD (pH = 7.4): -0.26703653
• Log P: 0.33064365
• Molar Refractivity: 73.5274 cm^3
• Polarizability: 24.182571 Å^3
• Polar Surface Area: 65.96 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: 1.21
• LOG S: -0.82
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3