3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[4-(4-phenylbutyl)-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one

C26H20F6N4O3S — CID 142249465

About 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[4-(4-phenylbutyl)-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one

3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[4-(4-phenylbutyl)-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 142249465) has the molecular formula C26H20F6N4O3S and a molecular weight of 582.53 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[4-(4-phenylbutyl)-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[4-(4-phenylbutyl)-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
• PubChem CID: 142249465
• Molecular Formula: C26H20F6N4O3S
• Molecular Weight: 582.53 g/mol
• Exact Mass: 582.12
• IUPAC Name: 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[4-(4-phenylbutyl)-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
• SMILES: O=c1[nH]nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccc(CCCCc2ccccc2)cc1C(F)(F)F
• InChI: InChI=1S/C26H20F6N4O3S/c27-25(28,29)18-11-13-22(21(15-18)36(38)39)40-24-34-33-23(37)35(24)20-12-10-17(14-19(20)26(30,31)32)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-15H,4-5,8-9H2,(H,33,37)
• InChIKey: CYYHPFZOZLHDJF-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 93.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.53
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[4-(4-phenylbutyl)-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?

The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[4-(4-phenylbutyl)-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 142249465) is 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[4-(4-phenylbutyl)-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[4-(4-phenylbutyl)-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?

The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[4-(4-phenylbutyl)-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccc(CCCCc2ccccc2)cc1C(F)(F)F.

What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[4-(4-phenylbutyl)-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?

The InChIKey is CYYHPFZOZLHDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N4O3S/c27-25(28,29)18-11-13-22(21(15-18)36(38)39)40-24-34-33-23(37)35(24)20-12-10-17(14-19(20)26(30,31)32)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-15H,4-5,8-9H2,(H,33,37).

What are the key properties of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[4-(4-phenylbutyl)-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?

3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[4-(4-phenylbutyl)-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 582.53 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[4-(4-phenylbutyl)-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142249465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).