4-amino-5-cyclohexyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 114702
• Molecular Formular: C8H14N4S
• Molecular Mass: 198.28856
• Monoisotopic Mass: 198.09391747
• SMILES: n1(c(nnc1S)C1CCCCC1)N
• Canonical SMILES: Sc1nnc(n1N)C1CCCCC1
• InChI: InChI=1S/C8H14N4S/c9-12-7(10-11-8(12)13)6-4-2-1-3-5-6/h6H,1-5,9H2,(H,11,13)
• InChIKey: SAIDSKQFVRWPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-cyclohexyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-cyclohexyl-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-cyclohexyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 61019-28-1
• MDL Number: MFCD01940469
• PubChem SID: 162099664
• PubChem CID: 2383144

CALCULATED PROPERTIES

• Acid pKa: 7.843069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.94075483
• LogD (pH = 7.4): 0.81487143
• Log P: 0.94274926
• Molar Refractivity: 58.2498 cm^3
• Polarizability: 20.718649 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.221
• Hydrophobicity(logP): 1.367

Product Information

• Purity: 95%; 95+%