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

• ChemBase ID: 122279
• Molecular Formular: C9H10F3N7O2S
• Molecular Mass: 337.2816096
• Monoisotopic Mass: 337.05687826
• SMILES: c1(n(c(nn1)SCn1nc(c(c1C)[N+](=O)[O-])C)N)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1c(C)nn(c1C)CSc1nnc(n1N)C(F)(F)F
• InChI: InChI=1S/C9H10F3N7O2S/c1-4-6(19(20)21)5(2)17(16-4)3-22-8-15-14-7(18(8)13)9(10,11)12/h3,13H2,1-2H3
• InChIKey: MDOIOAOFYZLKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216632
• PubChem CID: 7018680

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.642357
• LogD (pH = 7.4): 0.64243835
• Log P: 0.64243937
• Molar Refractivity: 88.0091 cm^3
• Polarizability: 25.781145 Å^3
• Polar Surface Area: 120.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true