3-methyl-5-(3-phenylpropyl)-1H-1,2,4-triazole

• ChemBase ID: 825702
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1c(n[nH]c1CCCc1ccccc1)C
• Canonical SMILES: Cc1n[nH]c(n1)CCCc1ccccc1
• InChI: InChI=1S/C12H15N3/c1-10-13-12(15-14-10)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,13,14,15)
• InChIKey: BGHDHEXPOZDWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.004048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.003171
• LogD (pH = 7.4): 3.0040507
• Log P: 3.0041683
• Molar Refractivity: 61.9085 cm^3
• Polarizability: 22.981758 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -3.0
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4