4-cyclohexyl-3-(pyridin-4-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 239877
• Molecular Formular: C13H16N4S
• Molecular Mass: 260.35794
• Monoisotopic Mass: 260.10956753
• SMILES: n1(c(n[nH]c1=S)c1ccncc1)C1CCCCC1
• Canonical SMILES: S=c1[nH]nc(n1C1CCCCC1)c1ccncc1
• InChI: InChI=1S/C13H16N4S/c18-13-16-15-12(10-6-8-14-9-7-10)17(13)11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,16,18)
• InChIKey: OLEJDHJNTDGFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-3-(pyridin-4-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 4-cyclohexyl-5-(pyridin-4-yl)-2H-1,2,4-triazole-3-thione
• Synonyms: 4-cyclohexyl-3-(pyridin-4-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• MDL Number: MFCD00098123
• PubChem SID: 164295787
• PubChem CID: 854614

CALCULATED PROPERTIES

• Acid pKa: 7.7332573
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9838529
• LogD (pH = 7.4): 2.8386996
• Log P: 2.9894598
• Molar Refractivity: 75.581 cm^3
• Polarizability: 29.134403 Å^3
• Polar Surface Area: 40.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.895

Product Information

• Purity: 95%