2,3-dimethoxy-N-{[5-(methylsulfanyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase ID: 430788
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: n1(c(nnc1CNC(=O)c1c(c(OC)ccc1)OC)SC)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2cccc(c2OC)OC)nnc1SC
• InChI: InChI=1S/C16H20N4O3S/c1-5-9-20-13(18-19-16(20)24-4)10-17-15(21)11-7-6-8-12(22-2)14(11)23-3/h5-8H,1,9-10H2,2-4H3,(H,17,21)
• InChIKey: YUMOBPMPLPDBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-N-{[5-(methylsulfanyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC Traditional name: 2,3-dimethoxy-N-{[5-(methylsulfanyl)-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl]methyl}benzamide
• Synonyms: N-{[4-allyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.644742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7183022
• LogD (pH = 7.4): 1.71833
• Log P: 1.7183306
• Molar Refractivity: 96.3617 cm^3
• Polarizability: 35.795177 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.57
• LOG S: -3.88
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5