4-cyclohexyl-5-(3-methyl-2-nitrophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 240073
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c1(n(c(nn1)S)C1CCCCC1)c1c([N+](=O)[O-])c(ccc1)C
• Canonical SMILES: [O-][N+](=O)c1c(C)cccc1c1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C15H18N4O2S/c1-10-6-5-9-12(13(10)19(20)21)14-16-17-15(22)18(14)11-7-3-2-4-8-11/h5-6,9,11H,2-4,7-8H2,1H3,(H,17,22)
• InChIKey: JXKBGOZBCHNBLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-5-(3-methyl-2-nitrophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-cyclohexyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-cyclohexyl-5-(3-methyl-2-nitrophenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01912737
• PubChem SID: 164295983
• PubChem CID: 4520988

CALCULATED PROPERTIES

• Acid pKa: 7.692082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.170201
• LogD (pH = 7.4): 4.002038
• Log P: 4.1729035
• Molar Refractivity: 100.0905 cm^3
• Polarizability: 33.482754 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.19

Product Information

• Purity: 95%