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

• ChemBase ID: 96184
• Molecular Formular: C15H8Cl2F3N5O2S
• Molecular Mass: 450.2225296
• Monoisotopic Mass: 448.97278554
• SMILES: n1(c(nnc1c1cc(cc(c1)Cl)Cl)Sc1c(cc(cc1)C(F)(F)F)[N+](=O)[O-])N
• Canonical SMILES: Clc1cc(Cl)cc(c1)c1nnc(n1N)Sc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C15H8Cl2F3N5O2S/c16-9-3-7(4-10(17)6-9)13-22-23-14(24(13)21)28-12-2-1-8(15(18,19)20)5-11(12)25(26)27/h1-6H,21H2
• InChIKey: KTGRBZFRUDOHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00831724
• PubChem SID: 162082833
• PubChem CID: 2781095

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.852379
• LogD (pH = 7.4): 4.8524165
• Log P: 4.852417
• Molar Refractivity: 115.2908 cm^3
• Polarizability: 37.31884 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true