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

C18H12F6N4O3S — CID 142249461

IUPAC4-[4,5-dimethyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(-n2c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n[nH]c2=O)c(C(F)(F)F)cc1C
InChIInChI=1S/C18H12F6N4O3S/c1-8-5-11(18(22,23)24)12(6-9(8)2)27-15(29)25-26-16(27)32-14-4-3-10(17(19,20)21)7-13(14)28(30)31/h3-7H,1-2H3,(H,25,29)
InChIKeyNLHCSKXSLICACU-UHFFFAOYSA-N
MW478.37 g/mol
LogP5.27
Rot. Bonds4

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

4-[4,5-dimethyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 142249461) has the molecular formula C18H12F6N4O3S and a molecular weight of 478.37 g/mol. Its IUPAC name is 4-[4,5-dimethyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4,5-dimethyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID142249461
Molecular FormulaC18H12F6N4O3S
Molecular Weight478.37 g/mol
Exact Mass478.05
IUPAC Name4-[4,5-dimethyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(-n2c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n[nH]c2=O)c(C(F)(F)F)cc1C
InChIInChI=1S/C18H12F6N4O3S/c1-8-5-11(18(22,23)24)12(6-9(8)2)27-15(29)25-26-16(27)32-14-4-3-10(17(19,20)21)7-13(14)28(30)31/h3-7H,1-2H3,(H,25,29)
InChIKeyNLHCSKXSLICACU-UHFFFAOYSA-N
XLogP5.27
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.37
LogP ≤ 55.27
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-[4,5-dimethyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4,5-dimethyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 142249461) is 4-[4,5-dimethyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4,5-dimethyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4,5-dimethyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is Cc1cc(-n2c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n[nH]c2=O)c(C(F)(F)F)cc1C.
What is the InChIKey of 4-[4,5-dimethyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is NLHCSKXSLICACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4O3S/c1-8-5-11(18(22,23)24)12(6-9(8)2)27-15(29)25-26-16(27)32-14-4-3-10(17(19,20)21)7-13(14)28(30)31/h3-7H,1-2H3,(H,25,29).
What are the key properties of 4-[4,5-dimethyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-[4,5-dimethyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 478.37 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-dimethyl-2-(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142249461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).