3,5-dichloro-4-methyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase ID: 862988
• Molecular Formular: C13H14Cl2N4O
• Molecular Mass: 313.18246
• Monoisotopic Mass: 312.05446645
• SMILES: n1c(n(nc1)C)CCNC(=O)c1cc(c(c(c1)Cl)C)Cl
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)NCCc1ncnn1C
• InChI: InChI=1S/C13H14Cl2N4O/c1-8-10(14)5-9(6-11(8)15)13(20)16-4-3-12-17-7-18-19(12)2/h5-7H,3-4H2,1-2H3,(H,16,20)
• InChIKey: DHPJLLDMIQQOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-methyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
• IUPAC Traditional name: 3,5-dichloro-4-methyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: 3,5-dichloro-4-methyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.544963
• LogD (pH = 7.4): 2.5450642
• Log P: 2.5450656
• Molar Refractivity: 91.4004 cm^3
• Polarizability: 29.729343 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -3.63
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4