4-amino-5-{[benzyl(methyl)amino]methyl}-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71896
• Molecular Formular: C11H15N5S
• Molecular Mass: 249.3353
• Monoisotopic Mass: 249.10481651
• SMILES: n1(c(nnc1CN(Cc1ccccc1)C)S)N
• Canonical SMILES: CN(Cc1nnc(n1N)S)Cc1ccccc1
• InChI: InChI=1S/C11H15N5S/c1-15(7-9-5-3-2-4-6-9)8-10-13-14-11(17)16(10)12/h2-6H,7-8,12H2,1H3,(H,14,17)
• InChIKey: SWEJWJWIJISTHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-{[benzyl(methyl)amino]methyl}-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-{[benzyl(methyl)amino]methyl}-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-{[benzyl(methyl)amino]methyl}-4H-1,2,4-triazole-3-thiol

Database IDs

• PubChem SID: 162103934
• PubChem CID: 44615589

CALCULATED PROPERTIES

• Acid pKa: 7.776723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11202629
• LogD (pH = 7.4): 0.28513417
• Log P: 0.3467528
• Molar Refractivity: 75.0892 cm^3
• Polarizability: 27.103441 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT