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

C20H14Cl2F3N5O3S — CID 155685598

IUPAC2-[5-(3,5-dichloroanilino)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(Nc2cc(Cl)cc(Cl)c2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C20H14Cl2F3N5O3S/c1-2-34(32,33)16-8-15(27-14-6-12(21)5-13(22)7-14)9-26-18(16)30-19(31)29-10-11(20(23,24)25)3-4-17(29)28-30/h3-10,27H,2H2,1H3
InChIKeyPQXKVWZBECCPSM-UHFFFAOYSA-N
MW532.33 g/mol
LogP4.74
Rot. Bonds5

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

2-[5-(3,5-dichloroanilino)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685598) has the molecular formula C20H14Cl2F3N5O3S and a molecular weight of 532.33 g/mol. Its IUPAC name is 2-[5-(3,5-dichloroanilino)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[5-(3,5-dichloroanilino)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685598
Molecular FormulaC20H14Cl2F3N5O3S
Molecular Weight532.33 g/mol
Exact Mass531.01
IUPAC Name2-[5-(3,5-dichloroanilino)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(Nc2cc(Cl)cc(Cl)c2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C20H14Cl2F3N5O3S/c1-2-34(32,33)16-8-15(27-14-6-12(21)5-13(22)7-14)9-26-18(16)30-19(31)29-10-11(20(23,24)25)3-4-17(29)28-30/h3-10,27H,2H2,1H3
InChIKeyPQXKVWZBECCPSM-UHFFFAOYSA-N
XLogP4.74
TPSA98.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.33
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(4-chloro-3-ethylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685630
2-[5-(4-chloro-2-methoxyphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685549
2-[5-(2,3-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685697
ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate
CID 155685797
2-[5-[4-(difluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685594
2-(3-ethylsulfonyl-5-thiophen-2-yl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685754
2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685460
2-[3-ethylsulfonyl-5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685446
2-[3-ethylsulfonyl-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685556
2-[3-ethylsulfonyl-5-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685487
2-[4-[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]phenoxy]-2-methylpropanamide
CID 155685608
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685636

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dichloroanilino)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[5-(3,5-dichloroanilino)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685598) is 2-[5-(3,5-dichloroanilino)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[5-(3,5-dichloroanilino)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[5-(3,5-dichloroanilino)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(Nc2cc(Cl)cc(Cl)c2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O.
What is the InChIKey of 2-[5-(3,5-dichloroanilino)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is PQXKVWZBECCPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N5O3S/c1-2-34(32,33)16-8-15(27-14-6-12(21)5-13(22)7-14)9-26-18(16)30-19(31)29-10-11(20(23,24)25)3-4-17(29)28-30/h3-10,27H,2H2,1H3.
What are the key properties of 2-[5-(3,5-dichloroanilino)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[5-(3,5-dichloroanilino)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 532.33 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dichloroanilino)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).