5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-1-(4-methylphenyl)-1H-1,2,4-triazole

• ChemBase ID: 696873
• Molecular Formular: C14H13ClN4O
• Molecular Mass: 288.73222
• Monoisotopic Mass: 288.07778874
• SMILES: n1(c(ncn1)CCc1cc(no1)Cl)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1ncnc1CCc1onc(c1)Cl
• InChI: InChI=1S/C14H13ClN4O/c1-10-2-4-11(5-3-10)19-14(16-9-17-19)7-6-12-8-13(15)18-20-12/h2-5,8-9H,6-7H2,1H3
• InChIKey: HUWXOGZKGRKTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-1-(4-methylphenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-1-(4-methylphenyl)-1,2,4-triazole
• Synonyms: 5-[2-(3-chloroisoxazol-5-yl)ethyl]-1-(4-methylphenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.240488
• LogD (pH = 7.4): 3.2407963
• Log P: 3.2408001
• Molar Refractivity: 79.7382 cm^3
• Polarizability: 29.359875 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -3.6
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4