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

• ChemBase ID: 230318
• Molecular Formular: C13H17N3S2
• Molecular Mass: 279.42418
• Monoisotopic Mass: 279.08638956
• SMILES: n1(c(nnc1S)Cc1sccc1)C1CCCCC1
• Canonical SMILES: Sc1nnc(n1C1CCCCC1)Cc1cccs1
• InChI: InChI=1S/C13H17N3S2/c17-13-15-14-12(9-11-7-4-8-18-11)16(13)10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,15,17)
• InChIKey: WOGBURNHLMDEBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03483910
• PubChem SID: 164286228
• PubChem CID: 2363382

CALCULATED PROPERTIES

• Acid pKa: 7.913838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5632417
• LogD (pH = 7.4): 3.453923
• Log P: 3.565014
• Molar Refractivity: 78.6755 cm^3
• Polarizability: 29.58203 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.488

Product Information

• Purity: 95%