3-amino-1-phenyl-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 76710
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: n1(c2ccccc2)nc([nH]c1=S)N
• Canonical SMILES: Nc1[nH]c(=S)n(n1)c1ccccc1
• InChI: InChI=1S/C8H8N4S/c9-7-10-8(13)12(11-7)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,13)
• InChIKey: LGTVZBMFUQZSDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-phenyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-amino-2-phenyl-4H-1,2,4-triazole-3-thione
• Synonyms: 5-Amino-2,4-dihydro-2-phenyl-3H-1,2,4-triazole-3-thione

Database IDs

• PubChem SID: 162104367
• PubChem CID: 679156

CALCULATED PROPERTIES

• Acid pKa: 11.858196
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.935066
• LogD (pH = 7.4): 1.9352503
• Log P: 1.9352669
• Molar Refractivity: 54.6296 cm^3
• Polarizability: 20.846235 Å^3
• Polar Surface Area: 53.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true