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

• ChemBase ID: 57516
• Molecular Formular: C3H4BrN3S
• Molecular Mass: 194.05296
• Monoisotopic Mass: 192.93093014
• SMILES: [nH]1nc(nc1Br)SC
• Canonical SMILES: CSc1n[nH]c(n1)Br
• InChI: InChI=1S/C3H4BrN3S/c1-8-3-5-2(4)6-7-3/h1H3,(H,5,6,7)
• InChIKey: VPIIPESHRNBIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15777-62-5
• MDL Number: MFCD13188591
• PubChem SID: 162062279
• PubChem CID: 45791254

CALCULATED PROPERTIES

• Acid pKa: 7.0812736
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9510158
• LogD (pH = 7.4): 1.494556
• Log P: 1.9619805
• Molar Refractivity: 39.2492 cm^3
• Polarizability: 14.318003 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