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

• ChemBase ID: 27918
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: n1(c(nnc1S)c1cnccc1)C
• Canonical SMILES: Cn1c(S)nnc1c1cccnc1
• InChI: InChI=1S/C8H8N4S/c1-12-7(10-11-8(12)13)6-3-2-4-9-5-6/h2-5H,1H3,(H,11,13)
• InChIKey: FTWADHGHCZRHFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3652-31-1
• MDL Number: MFCD00798376
• PubChem SID: 160991225
• PubChem CID: 757582

CALCULATED PROPERTIES

• Acid pKa: 7.6792245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6886216
• LogD (pH = 7.4): 0.5273771
• Log P: 0.7025552
• Molar Refractivity: 64.5535 cm^3
• Polarizability: 20.464539 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.136

Safety Information

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

Product Information

• Purity: 95%