4-amino-3-(5-bromopyridin-3-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 276784
• Molecular Formular: C7H6BrN5S
• Molecular Mass: 272.12504
• Monoisotopic Mass: 270.95272822
• SMILES: n1(c(n[nH]c1=S)c1cc(Br)cnc1)N
• Canonical SMILES: Brc1cncc(c1)c1n[nH]c(=S)n1N
• InChI: InChI=1S/C7H6BrN5S/c8-5-1-4(2-10-3-5)6-11-12-7(14)13(6)9/h1-3H,9H2,(H,12,14)
• InChIKey: CLWVHWVEKZNDJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(5-bromopyridin-3-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 4-amino-5-(5-bromopyridin-3-yl)-2H-1,2,4-triazole-3-thione
• Synonyms: 4-amino-3-(5-bromopyridin-3-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• MDL Number: MFCD11202841
• PubChem SID: 164332694
• PubChem CID: 29070753

CALCULATED PROPERTIES

• Acid pKa: 7.499208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4324222
• LogD (pH = 7.4): 1.2096986
• Log P: 1.4387901
• Molar Refractivity: 61.777 cm^3
• Polarizability: 23.098366 Å^3
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.525

Product Information

• Purity: 95%