3-bromo-5-(ethylsulfanyl)-1H-1,2,4-triazole

• ChemBase ID: 58285
• Molecular Formular: C4H6BrN3S
• Molecular Mass: 208.07954
• Monoisotopic Mass: 206.94658021
• SMILES: n1c(n[nH]c1SCC)Br
• Canonical SMILES: CCSc1nc(n[nH]1)Br
• InChI: InChI=1S/C4H6BrN3S/c1-2-9-4-6-3(5)7-8-4/h2H2,1H3,(H,6,7,8)
• InChIKey: LDCYJBHMHVANSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(ethylsulfanyl)-1H-1,2,4-triazole; 5-bromo-3-(ethylsulfanyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-5-(ethylsulfanyl)-1H-1,2,4-triazole; 3-bromo-5-(ethylsulfanyl)-2H-1,2,4-triazole
• Synonyms: 3-Bromo-5-(ethylthio)-1H-1,2,4-triazole; 5-bromo-3-(ethylthio)-1H-1,2,4-triazole

Database IDs

• CAS Number: 1209935-35-2
• MDL Number: MFCD13188577; MFCD15146451
• PubChem SID: 162063048
• PubChem CID: 45791242

CALCULATED PROPERTIES

• Acid pKa: 6.755872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2035863
• LogD (pH = 7.4): 1.7361839
• Log P: 2.2150104
• Molar Refractivity: 44.047 cm^3
• Polarizability: 16.105547 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false