4-amino-5-(2-cyclohexylethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 238967
• Molecular Formular: C10H18N4S
• Molecular Mass: 226.34172
• Monoisotopic Mass: 226.1252176
• SMILES: n1(c(nnc1CCC1CCCCC1)S)N
• Canonical SMILES: Nn1c(CCC2CCCCC2)nnc1S
• InChI: InChI=1S/C10H18N4S/c11-14-9(12-13-10(14)15)7-6-8-4-2-1-3-5-8/h8H,1-7,11H2,(H,13,15)
• InChIKey: NWSWDTUUCNXFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(2-cyclohexylethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(2-cyclohexylethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-amino-5-(2-cyclohexylethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06655194
• PubChem SID: 164294877
• PubChem CID: 3718974

CALCULATED PROPERTIES

• Acid pKa: 7.981315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5744181
• LogD (pH = 7.4): 1.4790264
• Log P: 1.5759194
• Molar Refractivity: 67.4259 cm^3
• Polarizability: 24.392572 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.155

Product Information

• Purity: 95%