4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 113872
• Molecular Formular: C2H3N3S
• Molecular Mass: 101.13032
• Monoisotopic Mass: 101.00476811
• SMILES: c1(=S)[nH]cn[nH]1
• Canonical SMILES: S=c1[nH]nc[nH]1
• InChI: InChI=1S/C2H3N3S/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)
• InChIKey: AFBBKYQYNPNMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 2,4-dihydro-1,2,4-triazole-3-thione
• Synonyms: 2,4-Dihydro-[1,2,4]triazole-3-thione

Database IDs

• CAS Number: 3179-31-5
• MDL Number: MFCD00603192
• PubChem SID: 162099363
• PubChem CID: 2723802

CALCULATED PROPERTIES

• Acid pKa: 7.9467416
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.27987897
• LogD (pH = 7.4): 0.18193449
• Log P: 0.28131247
• Molar Refractivity: 26.666 cm^3
• Polarizability: 10.1356945 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.099

Product Information

• Purity: 95+%