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

• ChemBase ID: 276854
• Molecular Formular: C10H13N5S
• Molecular Mass: 235.30872
• Monoisotopic Mass: 235.08916644
• SMILES: n1(c(n[nH]c1=S)c1cc(N(C)C)ccc1)N
• Canonical SMILES: CN(c1cccc(c1)c1n[nH]c(=S)n1N)C
• InChI: InChI=1S/C10H13N5S/c1-14(2)8-5-3-4-7(6-8)9-12-13-10(16)15(9)11/h3-6H,11H2,1-2H3,(H,13,16)
• InChIKey: QFRBGEBWRPMGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11186283
• PubChem SID: 164332764
• PubChem CID: 43146800

CALCULATED PROPERTIES

• Acid pKa: 7.5054955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9733189
• LogD (pH = 7.4): 1.768819
• Log P: 1.9957538
• Molar Refractivity: 70.7397 cm^3
• Polarizability: 25.960325 Å^3
• Polar Surface Area: 56.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.24

Product Information

• Purity: 95%