3-(3-nitrophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 58256
• Molecular Formular: C8H6N4O2S
• Molecular Mass: 222.22384
• Monoisotopic Mass: 222.02114645
• SMILES: [nH]1c(n[nH]c1=S)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1n[nH]c(=S)[nH]1
• InChI: InChI=1S/C8H6N4O2S/c13-12(14)6-3-1-2-5(4-6)7-9-8(15)11-10-7/h1-4H,(H2,9,10,11,15)
• InChIKey: HCOKKYWOAPKADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-(3-nitrophenyl)-2,4-dihydro-1,2,4-triazole-3-thione
• Synonyms: 5-(3-Nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

Database IDs

• MDL Number: MFCD01422987
• PubChem SID: 162063019
• PubChem CID: 3111207

CALCULATED PROPERTIES

• Acid pKa: 7.790758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1221185
• LogD (pH = 7.4): 1.9890565
• Log P: 2.1241698
• Molar Refractivity: 59.1517 cm^3
• Polarizability: 21.604986 Å^3
• Polar Surface Area: 82.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false