3-{[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4H-1,2,4-triazol-4-amine

• ChemBase ID: 122280
• Molecular Formular: C8H11N7O2S
• Molecular Mass: 269.28364
• Monoisotopic Mass: 269.06949363
• SMILES: c1(c(nn(c1C)CSc1n(cnn1)N)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)nn(c1C)CSc1nncn1N
• InChI: InChI=1S/C8H11N7O2S/c1-5-7(15(16)17)6(2)14(12-5)4-18-8-11-10-3-13(8)9/h3H,4,9H2,1-2H3
• InChIKey: TUYYUVQTBOLBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4H-1,2,4-triazol-4-amine
• IUPAC Traditional name: 3-{[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]sulfanyl}-1,2,4-triazol-4-amine
• Synonyms: 3-(((3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl)thio)-4H-1,2,4-triazol-4-amine

Database IDs

• PubChem SID: 162216633
• PubChem CID: 7018683

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6130713
• LogD (pH = 7.4): -0.61295545
• Log P: -0.612954
• Molar Refractivity: 82.5582 cm^3
• Polarizability: 24.30716 Å^3
• Polar Surface Area: 120.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true