N-{3-[1-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]propyl}acetamide

• ChemBase ID: 409286
• Molecular Formular: C13H15ClN4O
• Molecular Mass: 278.7374
• Monoisotopic Mass: 278.0934388
• SMILES: n1(c(ncn1)CCCNC(=O)C)c1cc(Cl)ccc1
• Canonical SMILES: CC(=O)NCCCc1ncnn1c1cccc(c1)Cl
• InChI: InChI=1S/C13H15ClN4O/c1-10(19)15-7-3-6-13-16-9-17-18(13)12-5-2-4-11(14)8-12/h2,4-5,8-9H,3,6-7H2,1H3,(H,15,19)
• InChIKey: PNBQTZQWYZSHEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[1-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]propyl}acetamide
• IUPAC Traditional name: N-{3-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]propyl}acetamide
• Synonyms: N-{3-[1-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]propyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.725565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5200038
• LogD (pH = 7.4): 1.5200442
• Log P: 1.5200448
• Molar Refractivity: 75.0972 cm^3
• Polarizability: 28.814426 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.43
• LOG S: -2.45
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5