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

C15H8F4N4O3S — CID 142249447

IUPAC4-(2-fluorophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccccc1F
InChIInChI=1S/C15H8F4N4O3S/c16-9-3-1-2-4-10(9)22-13(24)20-21-14(22)27-12-6-5-8(15(17,18)19)7-11(12)23(25)26/h1-7H,(H,20,24)
InChIKeyXCLUWYHFPFKTGM-UHFFFAOYSA-N
MW400.31 g/mol
LogP3.78
Rot. Bonds4

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

4-(2-fluorophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 142249447) has the molecular formula C15H8F4N4O3S and a molecular weight of 400.31 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID142249447
Molecular FormulaC15H8F4N4O3S
Molecular Weight400.31 g/mol
Exact Mass400.03
IUPAC Name4-(2-fluorophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccccc1F
InChIInChI=1S/C15H8F4N4O3S/c16-9-3-1-2-4-10(9)22-13(24)20-21-14(22)27-12-6-5-8(15(17,18)19)7-11(12)23(25)26/h1-7H,(H,20,24)
InChIKeyXCLUWYHFPFKTGM-UHFFFAOYSA-N
XLogP3.78
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-fluorophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 142249447) is 4-(2-fluorophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-fluorophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-fluorophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is XCLUWYHFPFKTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4N4O3S/c16-9-3-1-2-4-10(9)22-13(24)20-21-14(22)27-12-6-5-8(15(17,18)19)7-11(12)23(25)26/h1-7H,(H,20,24).
What are the key properties of 4-(2-fluorophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-(2-fluorophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 400.31 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142249447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).