3-methyl-5-[1-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole

• ChemBase ID: 340394
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: C1(c2nc(n[nH]2)C)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C13H15N3/c1-9-3-5-11(6-4-9)13(7-8-13)12-14-10(2)15-16-12/h3-6H,7-8H2,1-2H3,(H,14,15,16)
• InChIKey: LVRPOHMVZONXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.798287
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3193388
• LogD (pH = 7.4): 3.3179512
• Log P: 3.319638
• Molar Refractivity: 75.5154 cm^3
• Polarizability: 24.086527 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.99
• LOG S: -3.31
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2