3-benzyl-5-(prop-2-en-1-yl)-1H-1,2,4-triazole

• ChemBase ID: 828522
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1c(n[nH]c1CC=C)Cc1ccccc1
• Canonical SMILES: C=CCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C12H13N3/c1-2-6-11-13-12(15-14-11)9-10-7-4-3-5-8-10/h2-5,7-8H,1,6,9H2,(H,13,14,15)
• InChIKey: KFEWDFUPEYYDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-(prop-2-en-1-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-(prop-2-en-1-yl)-1H-1,2,4-triazole
• Synonyms: 5-allyl-3-benzyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.155864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9738169
• LogD (pH = 7.4): 2.9067488
• Log P: 2.974814
• Molar Refractivity: 61.9785 cm^3
• Polarizability: 22.897806 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: 2.4
• LOG S: -2.7
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4