N-[2-chloro-5-(diethylcarbamoyl)phenyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 376552
• Molecular Formular: C14H16ClN5O2
• Molecular Mass: 321.76214
• Monoisotopic Mass: 321.09925246
• SMILES: c1(C(=O)Nc2cc(C(=O)N(CC)CC)ccc2Cl)ncn[nH]1
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)c1[nH]ncn1)Cl)CC
• InChI: InChI=1S/C14H16ClN5O2/c1-3-20(4-2)14(22)9-5-6-10(15)11(7-9)18-13(21)12-16-8-17-19-12/h5-8H,3-4H2,1-2H3,(H,18,21)(H,16,17,19)
• InChIKey: UAEKSVGGPGJDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-{2-chloro-5-[(diethylamino)carbonyl]phenyl}-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.8762016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5279844
• LogD (pH = 7.4): 0.39866543
• Log P: 1.6759928
• Molar Refractivity: 87.104 cm^3
• Polarizability: 31.056328 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.26
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5