4-[3-methyl-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]pyridine

• ChemBase ID: 764393
• Molecular Formular: C15H14N4
• Molecular Mass: 250.29846
• Monoisotopic Mass: 250.12184647
• SMILES: n1(c(nc(n1)C)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(nc1c1ccncc1)C
• InChI: InChI=1S/C15H14N4/c1-11-3-5-14(6-4-11)19-15(17-12(2)18-19)13-7-9-16-10-8-13/h3-10H,1-2H3
• InChIKey: SUVSRGAMSVTOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.146635
• LogD (pH = 7.4): 3.1540196
• Log P: 3.1541147
• Molar Refractivity: 86.2041 cm^3
• Polarizability: 29.457724 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.13
• LOG S: -3.7
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2