4-cyclohexyl-5-(naphthalen-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230316
• Molecular Formular: C19H21N3S
• Molecular Mass: 323.45514
• Monoisotopic Mass: 323.14561869
• SMILES: n1(c(nnc1S)Cc1c2c(ccc1)cccc2)C1CCCCC1
• Canonical SMILES: Sc1nnc(n1C1CCCCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H21N3S/c23-19-21-20-18(22(19)16-10-2-1-3-11-16)13-15-9-6-8-14-7-4-5-12-17(14)15/h4-9,12,16H,1-3,10-11,13H2,(H,21,23)
• InChIKey: LRPOEVQZBIHPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-5-(naphthalen-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Cyclohexyl-5-naphthalen-1-ylmethyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03483914
• PubChem SID: 164286226
• PubChem CID: 2363390

CALCULATED PROPERTIES

• Acid pKa: 8.178035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.640524
• LogD (pH = 7.4): 4.5773487
• Log P: 4.641609
• Molar Refractivity: 98.2358 cm^3
• Polarizability: 38.481037 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.786

Product Information

• Purity: 95%