4-amino-5-(3-bromophenoxymethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233189
• Molecular Formular: C9H9BrN4OS
• Molecular Mass: 301.16296
• Monoisotopic Mass: 299.96804393
• SMILES: n1(c(nnc1COc1cc(Br)ccc1)S)N
• Canonical SMILES: Brc1cccc(c1)OCc1nnc(n1N)S
• InChI: InChI=1S/C9H9BrN4OS/c10-6-2-1-3-7(4-6)15-5-8-12-13-9(16)14(8)11/h1-4H,5,11H2,(H,13,16)
• InChIKey: FNENUIRQFZDCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(3-bromophenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(3-bromophenoxymethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-amino-5-[(3-bromophenoxy)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04635837
• PubChem SID: 164289099
• PubChem CID: 2452105

CALCULATED PROPERTIES

• Acid pKa: 7.007965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1020945
• LogD (pH = 7.4): 0.61343634
• Log P: 1.1149032
• Molar Refractivity: 70.6325 cm^3
• Polarizability: 25.486721 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.397

Product Information

• Purity: 95%