N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-3-methylthiophene-2-carboxamide

• ChemBase ID: 844338
• Molecular Formular: C14H20N4O2S2
• Molecular Mass: 340.4642
• Monoisotopic Mass: 340.1027679
• SMILES: n1(c(nnc1CCNC(=O)c1c(ccs1)C)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)c1sccc1C
• InChI: InChI=1S/C14H20N4O2S2/c1-10-5-8-21-12(10)13(19)15-6-4-11-16-17-14(18(11)2)22-9-7-20-3/h5,8H,4,6-7,9H2,1-3H3,(H,15,19)
• InChIKey: ZIGKOUOSQAKASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-3-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}ethyl)-3-methylthiophene-2-carboxamide
• Synonyms: N-(2-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-3-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.794031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.659022
• LogD (pH = 7.4): 1.6590772
• Log P: 1.6590779
• Molar Refractivity: 92.1498 cm^3
• Polarizability: 33.920364 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.34
• LOG S: -5.01
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7