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

• ChemBase ID: 57515
• Molecular Formular: C3H4ClN3S
• Molecular Mass: 149.60196
• Monoisotopic Mass: 148.98144582
• SMILES: [nH]1nc(nc1Cl)SC
• Canonical SMILES: CSc1n[nH]c(n1)Cl
• InChI: InChI=1S/C3H4ClN3S/c1-8-3-5-2(4)6-7-3/h1H3,(H,5,6,7)
• InChIKey: OHSLSIPPSDHLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(methylsulfanyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-5-(methylsulfanyl)-2H-1,2,4-triazole
• Synonyms: 5-Chloro-3-(methylthio)-1H-1,2,4-triazole

Database IDs

• CAS Number: 51108-40-8
• MDL Number: MFCD13188613
• PubChem SID: 162062278
• PubChem CID: 307979

CALCULATED PROPERTIES

• Acid pKa: 6.67561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7845768
• LogD (pH = 7.4): 1.0654205
• Log P: 1.8119277
• Molar Refractivity: 36.6503 cm^3
• Polarizability: 13.243653 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false