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

• ChemBase ID: 503042
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: n1c(nn(c1CCOc1ccccc1)C)C1CC1
• Canonical SMILES: Cn1nc(nc1CCOc1ccccc1)C1CC1
• InChI: InChI=1S/C14H17N3O/c1-17-13(15-14(16-17)11-7-8-11)9-10-18-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
• InChIKey: DWNRIXCYVBTRPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7869787
• LogD (pH = 7.4): 2.7872725
• Log P: 2.7872763
• Molar Refractivity: 81.2613 cm^3
• Polarizability: 26.604403 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.54
• LOG S: -2.29
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5