4-amino-5-[4-(dimethylamino)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71859
• Molecular Formular: C10H13N5S
• Molecular Mass: 235.30872
• Monoisotopic Mass: 235.08916644
• SMILES: n1(c(nnc1c1ccc(cc1)N(C)C)S)N
• Canonical SMILES: CN(c1ccc(cc1)c1nnc(n1N)S)C
• InChI: InChI=1S/C10H13N5S/c1-14(2)8-5-3-7(4-6-8)9-12-13-10(16)15(9)11/h3-6H,11H2,1-2H3,(H,13,16)
• InChIKey: PKVCHXMAUODTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-[4-(dimethylamino)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-[4-(dimethylamino)phenyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-[4-(dimethylamino)phenyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• PubChem SID: 162104018
• PubChem CID: 12646980

CALCULATED PROPERTIES

• Acid pKa: 8.010826
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8268063
• LogD (pH = 7.4): 0.7476666
• Log P: 0.8389964
• Molar Refractivity: 82.1371 cm^3
• Polarizability: 25.547832 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT