4-cyclohexyl-3-(phenoxymethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 240066
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: n1(c(=S)[nH]nc1COc1ccccc1)C1CCCCC1
• Canonical SMILES: S=c1[nH]nc(n1C1CCCCC1)COc1ccccc1
• InChI: InChI=1S/C15H19N3OS/c20-15-17-16-14(11-19-13-9-5-2-6-10-13)18(15)12-7-3-1-4-8-12/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,17,20)
• InChIKey: TUFSOGPLRUAVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-3-(phenoxymethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 4-cyclohexyl-5-(phenoxymethyl)-2H-1,2,4-triazole-3-thione
• Synonyms: 4-cyclohexyl-3-(phenoxymethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• MDL Number: MFCD01442042
• PubChem SID: 164295976
• PubChem CID: 879174

CALCULATED PROPERTIES

• Acid pKa: 7.755439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8676374
• LogD (pH = 7.4): 3.7253296
• Log P: 3.8698614
• Molar Refractivity: 83.0295 cm^3
• Polarizability: 32.567364 Å^3
• Polar Surface Area: 36.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.981

Product Information

• Purity: 95%