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

• ChemBase ID: 459239
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: s1c(NC(=O)c2c(c3ncn[nH]3)cccc2)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1ccccc1c1ncn[nH]1)C
• InChI: InChI=1S/C16H18N6OS/c1-3-6-10(2)15-21-22-16(24-15)19-14(23)12-8-5-4-7-11(12)13-17-9-18-20-13/h4-5,7-10H,3,6H2,1-2H3,(H,17,18,20)(H,19,22,23)
• InChIKey: QBPFVSYBLPLGHD-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-5-yl)benzamide
• IUPAC Traditional name: N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-2-(2H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.105824
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4214659
• LogD (pH = 7.4): 3.3465445
• Log P: 3.4225855
• Molar Refractivity: 107.2032 cm^3
• Polarizability: 35.211567 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.75
• LOG S: -4.03
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 6