N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase ID: 519409
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: s1c(NC(=O)c2c(n3ncnc3)cccc2)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1ccccc1n1cncn1)C
• InChI: InChI=1S/C16H18N6OS/c1-3-6-11(2)15-20-21-16(24-15)19-14(23)12-7-4-5-8-13(12)22-10-17-9-18-22/h4-5,7-11H,3,6H2,1-2H3,(H,19,21,23)
• InChIKey: PGKYRQRLKNFDDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC Traditional name: N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-2-(1,2,4-triazol-1-yl)benzamide
• Synonyms: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-(1H-1,2,4-triazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.39339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1793473
• LogD (pH = 7.4): 3.1790297
• Log P: 3.1794498
• Molar Refractivity: 96.7759 cm^3
• Polarizability: 35.212 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -4.26
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6