5-bromo-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]aniline

• ChemBase ID: 267232
• Molecular Formular: C9H9BrN4S
• Molecular Mass: 285.16356
• Monoisotopic Mass: 283.97312931
• SMILES: c1(n(cnn1)C)Sc1c(cc(cc1)Br)N
• Canonical SMILES: Brc1ccc(c(c1)N)Sc1nncn1C
• InChI: InChI=1S/C9H9BrN4S/c1-14-5-12-13-9(14)15-8-3-2-6(10)4-7(8)11/h2-5H,11H2,1H3
• InChIKey: UTROVXWKEAVQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]aniline
• IUPAC Traditional name: 5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
• Synonyms: 5-bromo-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD11132382
• PubChem SID: 164323142
• PubChem CID: 28401635

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9305787
• LogD (pH = 7.4): 1.9308232
• Log P: 1.9308263
• Molar Refractivity: 68.6063 cm^3
• Polarizability: 24.660305 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.445

Product Information

• Purity: 95%