3-(methylsulfanyl)-4H-1,2,4-triazole

• ChemBase ID: 73811
• Molecular Formular: C3H5N3S
• Molecular Mass: 115.1569
• Monoisotopic Mass: 115.02041818
• SMILES: n1c([nH]cn1)SC
• Canonical SMILES: CSc1nnc[nH]1
• InChI: InChI=1S/C3H5N3S/c1-7-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)
• InChIKey: QBQOOUMQVKQIQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(methylsulfanyl)-4H-1,2,4-triazole
• Synonyms: 3-(Methylthio)-4H-1,2,4-triazole

Database IDs

• CAS Number: 7411-18-9
• MDL Number: MFCD01312671
• PubChem SID: 162038730
• PubChem CID: 575378

CALCULATED PROPERTIES

• Acid pKa: 8.934919
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20645416
• LogD (pH = 7.4): 0.19557981
• Log P: 0.20679128
• Molar Refractivity: 31.4612 cm^3
• Polarizability: 11.202487 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104°C

Safety Information

• Storage Warning: Irritant