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

• ChemBase ID: 96187
• Molecular Formular: C10H8F3N5O2S
• Molecular Mass: 319.2630296
• Monoisotopic Mass: 319.03508018
• SMILES: n1(c(nnc1C)Sc1c(cc(cc1)C(F)(F)F)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Sc1nnc(n1N)C)C(F)(F)F
• InChI: InChI=1S/C10H8F3N5O2S/c1-5-15-16-9(17(5)14)21-8-3-2-6(10(11,12)13)4-7(8)18(19)20/h2-4H,14H2,1H3
• InChIKey: INYRDTIIWZKRFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-4H-1,2,4-triazol-4-amine
• IUPAC Traditional name: 3-methyl-5-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-1,2,4-triazol-4-amine
• Synonyms: 3-methyl-5-{[2-nitro-4-(trifluoromethyl)phenyl]sulphanyl}-4H-1,2,4-triazol-4-amine

Database IDs

• MDL Number: MFCD01312978
• PubChem SID: 162082836
• PubChem CID: 2781100

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.74252
• LogD (pH = 7.4): 1.7426207
• Log P: 1.742622
• Molar Refractivity: 75.0203 cm^3
• Polarizability: 25.145386 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true