N-[(4-cyclohexyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-2-fluorobenzamide

• ChemBase ID: 115622
• Molecular Formular: C16H19FN4OS
• Molecular Mass: 334.4116632
• Monoisotopic Mass: 334.12636047
• SMILES: n1(c(nnc1CNC(=O)c1c(F)cccc1)S)C1CCCCC1
• Canonical SMILES: O=C(c1ccccc1F)NCc1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C16H19FN4OS/c17-13-9-5-4-8-12(13)15(22)18-10-14-19-20-16(23)21(14)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,22)(H,20,23)
• InChIKey: YCIBAZJAFOXTGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyclohexyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-2-fluorobenzamide
• IUPAC Traditional name: N-[(4-cyclohexyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzamide
• Synonyms: N-[(4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)methyl]-2-fluorobenzamide

Database IDs

• MDL Number: MFCD11986708
• PubChem SID: 162100112
• PubChem CID: 33678044

CALCULATED PROPERTIES

• Acid pKa: 7.4366884
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7045448
• LogD (pH = 7.4): 2.4410179
• Log P: 2.7093859
• Molar Refractivity: 90.7541 cm^3
• Polarizability: 33.544037 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.074

Product Information

• Purity: 95+%