5-(4-bromophenyl)-1,2,4-triazine-3-thiol

• ChemBase ID: 264678
• Molecular Formular: C9H6BrN3S
• Molecular Mass: 268.13304
• Monoisotopic Mass: 266.94658021
• SMILES: n1c(nncc1c1ccc(cc1)Br)S
• Canonical SMILES: Brc1ccc(cc1)c1cnnc(n1)S
• InChI: InChI=1S/C9H6BrN3S/c10-7-3-1-6(2-4-7)8-5-11-13-9(14)12-8/h1-5H,(H,12,13,14)
• InChIKey: DYPGGEKUMWYGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-1,2,4-triazine-3-thiol
• IUPAC Traditional name: 5-(4-bromophenyl)-1,2,4-triazine-3-thiol
• Synonyms: 5-(4-bromophenyl)-1,2,4-triazine-3-thiol

Database IDs

• MDL Number: MFCD14705619
• PubChem SID: 164320588
• PubChem CID: 47002259

CALCULATED PROPERTIES

• Acid pKa: 8.813807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.643584
• LogD (pH = 7.4): 2.6279805
• Log P: 2.643787
• Molar Refractivity: 62.9284 cm^3
• Polarizability: 24.410927 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.996

Product Information

• Purity: 95%