ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate

C17H15F3N4O5S — CID 155685797

IUPACethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(-n2nc3ccc(C(F)(F)F)cn3c2=O)c(S(=O)(=O)CC)c1
InChIInChI=1S/C17H15F3N4O5S/c1-3-29-15(25)10-7-12(30(27,28)4-2)14(21-8-10)24-16(26)23-9-11(17(18,19)20)5-6-13(23)22-24/h5-9H,3-4H2,1-2H3
InChIKeyHXZGGDRIJOSJPN-UHFFFAOYSA-N
MW444.39 g/mol
LogP1.87
Rot. Bonds5

About ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate

ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate (PubChem CID 155685797) has the molecular formula C17H15F3N4O5S and a molecular weight of 444.39 g/mol. Its IUPAC name is ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate
PubChem CID155685797
Molecular FormulaC17H15F3N4O5S
Molecular Weight444.39 g/mol
Exact Mass444.07
IUPAC Nameethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(-n2nc3ccc(C(F)(F)F)cn3c2=O)c(S(=O)(=O)CC)c1
InChIInChI=1S/C17H15F3N4O5S/c1-3-29-15(25)10-7-12(30(27,28)4-2)14(21-8-10)24-16(26)23-9-11(17(18,19)20)5-6-13(23)22-24/h5-9H,3-4H2,1-2H3
InChIKeyHXZGGDRIJOSJPN-UHFFFAOYSA-N
XLogP1.87
TPSA112.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-[3-ethylsulfonyl-5-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685487
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-[5-[4-(difluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685594
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685636
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-[5-(4-chloro-3-ethylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685630
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-dichloroanilino)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685598
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
2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685759

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate (CID 155685797) is ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(-n2nc3ccc(C(F)(F)F)cn3c2=O)c(S(=O)(=O)CC)c1.
What is the InChIKey of ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate?
The InChIKey is HXZGGDRIJOSJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O5S/c1-3-29-15(25)10-7-12(30(27,28)4-2)14(21-8-10)24-16(26)23-9-11(17(18,19)20)5-6-13(23)22-24/h5-9H,3-4H2,1-2H3.
What are the key properties of ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate?
ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate has a molecular weight of 444.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 155685797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).