4-[3-(3-methyl-1H-pyrazol-1-yl)phenyl]-4H-1,2,4-triazole

• ChemBase ID: 684711
• Molecular Formular: C12H11N5
• Molecular Mass: 225.24924
• Monoisotopic Mass: 225.10144538
• SMILES: n1(nc(cc1)C)c1cc(n2cnnc2)ccc1
• Canonical SMILES: Cc1ccn(n1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C12H11N5/c1-10-5-6-17(15-10)12-4-2-3-11(7-12)16-8-13-14-9-16/h2-9H,1H3
• InChIKey: PFACLBBFNWVFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methyl-1H-pyrazol-1-yl)phenyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[3-(3-methylpyrazol-1-yl)phenyl]-1,2,4-triazole
• Synonyms: 4-[3-(3-methyl-1H-pyrazol-1-yl)phenyl]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9925697
• LogD (pH = 7.4): 0.99314004
• Log P: 0.9931473
• Molar Refractivity: 77.1758 cm^3
• Polarizability: 25.377798 Å^3
• Polar Surface Area: 48.53 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: 1.15
• LOG S: -1.83
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 2