3-(5-bromo-2-hydroxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 311819
• Molecular Formular: C9H8BrN3OS
• Molecular Mass: 286.14832
• Monoisotopic Mass: 284.95714489
• SMILES: c1(n(c(=S)[nH]n1)C)c1c(ccc(c1)Br)O
• Canonical SMILES: Brc1ccc(c(c1)c1n[nH]c(=S)n1C)O
• InChI: InChI=1S/C9H8BrN3OS/c1-13-8(11-12-9(13)15)6-4-5(10)2-3-7(6)14/h2-4,14H,1H3,(H,12,15)
• InChIKey: SLYDYXWQQJZQFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-2-hydroxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-(5-bromo-2-hydroxyphenyl)-4-methyl-2H-1,2,4-triazole-3-thione
• Synonyms: 5-(5-bromo-2-hydroxyphenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

Database IDs

• CAS Number: 406184-39-2
• MDL Number: MFCD20503016

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8698828
• LogD (pH = 7.4): 2.6651573
• Log P: 2.873049
• Molar Refractivity: 66.3274 cm^3
• Polarizability: 24.9767 Å^3
• Polar Surface Area: 47.86 Å^2