2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

C20H12Cl3F3N4O3S — CID 155685473

IUPAC2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2cc(Cl)c(Cl)c(Cl)c2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C20H12Cl3F3N4O3S/c1-2-34(32,33)15-7-11(10-5-13(21)17(23)14(22)6-10)8-27-18(15)30-19(31)29-9-12(20(24,25)26)3-4-16(29)28-30/h3-9H,2H2,1H3
InChIKeyLQNMJXOWPLJVAR-UHFFFAOYSA-N
MW551.76 g/mol
LogP5.32
Rot. Bonds4

About 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685473) has the molecular formula C20H12Cl3F3N4O3S and a molecular weight of 551.76 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685473
Molecular FormulaC20H12Cl3F3N4O3S
Molecular Weight551.76 g/mol
Exact Mass549.96
IUPAC Name2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2cc(Cl)c(Cl)c(Cl)c2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C20H12Cl3F3N4O3S/c1-2-34(32,33)15-7-11(10-5-13(21)17(23)14(22)6-10)8-27-18(15)30-19(31)29-9-12(20(24,25)26)3-4-16(29)28-30/h3-9H,2H2,1H3
InChIKeyLQNMJXOWPLJVAR-UHFFFAOYSA-N
XLogP5.32
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.76
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685473) is 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2cc(Cl)c(Cl)c(Cl)c2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is LQNMJXOWPLJVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl3F3N4O3S/c1-2-34(32,33)15-7-11(10-5-13(21)17(23)14(22)6-10)8-27-18(15)30-19(31)29-9-12(20(24,25)26)3-4-16(29)28-30/h3-9H,2H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 551.76 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).