3-(pyridin-4-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 58939
• Molecular Formular: C7H6N4S
• Molecular Mass: 178.21434
• Monoisotopic Mass: 178.03131721
• SMILES: n1[nH]c(=S)[nH]c1c1ccncc1
• Canonical SMILES: S=c1[nH]nc([nH]1)c1ccncc1
• InChI: InChI=1S/C7H6N4S/c12-7-9-6(10-11-7)5-1-3-8-4-2-5/h1-4H,(H2,9,10,11,12)
• InChIKey: PBTAXYKMCKLQSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-(pyridin-4-yl)-2,4-dihydro-1,2,4-triazole-3-thione
• Synonyms: 5-Pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3-thione

Database IDs

• CAS Number: 1477-24-3
• MDL Number: MFCD01151877
• PubChem SID: 162063702
• PubChem CID: 920433

CALCULATED PROPERTIES

• Acid pKa: 7.7906084
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.96080273
• LogD (pH = 7.4): 0.8313091
• Log P: 0.96651316
• Molar Refractivity: 49.6701 cm^3
• Polarizability: 18.80978 Å^3
• Polar Surface Area: 49.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false