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

• ChemBase ID: 471777
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: n1(nc(c(c1C)C)C)Cc1n(c2cc(ccc2)C)cnn1
• Canonical SMILES: Cc1cccc(c1)n1cnnc1Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C16H19N5/c1-11-6-5-7-15(8-11)20-10-17-18-16(20)9-21-14(4)12(2)13(3)19-21/h5-8,10H,9H2,1-4H3
• InChIKey: HARDSOJPOGPSNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenyl)-3-[(trimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(3-methylphenyl)-3-[(trimethylpyrazol-1-yl)methyl]-1,2,4-triazole
• Synonyms: 4-(3-methylphenyl)-3-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3567376
• LogD (pH = 7.4): 2.359201
• Log P: 2.3592324
• Molar Refractivity: 106.8892 cm^3
• Polarizability: 31.750496 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.51
• LOG S: -4.25
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 3