4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 14926
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: c1(c2ccncc2)n(c(nn1)S)C
• Canonical SMILES: Cn1c(S)nnc1c1ccncc1
• InChI: InChI=1S/C8H8N4S/c1-12-7(10-11-8(12)13)6-2-4-9-5-3-6/h2-5H,1H3,(H,11,13)
• InChIKey: ACDUEIIMRXEFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-methyl-5-(pyridin-4-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol; 4-methyl-5-(4-pyridyl)-4H-1,2,4-triazole-3-thiol; 4-Methyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 3652-32-2
• MDL Number: MFCD00112607
• PubChem SID: 160978233
• PubChem CID: 738547

CALCULATED PROPERTIES

• Acid pKa: 7.662753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69054663
• LogD (pH = 7.4): 0.52198476
• Log P: 0.7025552
• Molar Refractivity: 64.5535 cm^3
• Polarizability: 20.461985 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.449

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%