N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 693183
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N(Cc1c(ccs1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1ccccc1c1n[nH]cn1)Cc1sccc1C
• InChI: InChI=1S/C17H18N4O2S/c1-12-6-9-24-15(12)10-21(7-8-22)17(23)14-5-3-2-4-13(14)16-18-11-19-20-16/h2-6,9,11,22H,7-8,10H2,1H3,(H,18,19,20)
• InChIKey: MELNGXAUCZWEBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-(2-hydroxyethyl)-N-[(3-methyl-2-thienyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8225355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6564505
• LogD (pH = 7.4): 2.640883
• Log P: 2.6566923
• Molar Refractivity: 106.0384 cm^3
• Polarizability: 35.527397 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.38
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6