2-(3-chloro-4-hydroxyphenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase ID: 342113
• Molecular Formular: C12H13ClN4O2
• Molecular Mass: 280.71022
• Monoisotopic Mass: 280.07270336
• SMILES: n1c(n[nH]c1C)CNC(=O)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C12H13ClN4O2/c1-7-15-11(17-16-7)6-14-12(19)5-8-2-3-10(18)9(13)4-8/h2-4,18H,5-6H2,1H3,(H,14,19)(H,15,16,17)
• InChIKey: HEIQUPFVNKCDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-hydroxyphenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-(3-chloro-4-hydroxyphenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• Synonyms: 2-(3-chloro-4-hydroxyphenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.900897
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4142321
• LogD (pH = 7.4): 1.2958108
• Log P: 1.416281
• Molar Refractivity: 72.2957 cm^3
• Polarizability: 26.916853 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.1
• LOG S: -1.89
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4