N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 457220
• Molecular Formular: C15H16N6OS2
• Molecular Mass: 360.45714
• Monoisotopic Mass: 360.08270116
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C15H16N6OS2/c1-11-17-19-15(24-11)23-9-5-8-16-14(22)13-10-21(20-18-13)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9H2,1H3,(H,16,22)
• InChIKey: PESWEXKLLABJCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.637915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.106833
• LogD (pH = 7.4): 2.1068134
• Log P: 2.1068358
• Molar Refractivity: 97.3875 cm^3
• Polarizability: 36.282482 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -3.66
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7