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

C21H15F5N4O4S — CID 155685594

IUPAC2-[5-[4-(difluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(OC(F)F)cc2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C21H15F5N4O4S/c1-2-35(32,33)16-9-13(12-3-6-15(7-4-12)34-19(22)23)10-27-18(16)30-20(31)29-11-14(21(24,25)26)5-8-17(29)28-30/h3-11,19H,2H2,1H3
InChIKeyKBFSDKPNOISUQK-UHFFFAOYSA-N
MW514.43 g/mol
LogP3.96
Rot. Bonds6

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

2-[5-[4-(difluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685594) has the molecular formula C21H15F5N4O4S and a molecular weight of 514.43 g/mol. Its IUPAC name is 2-[5-[4-(difluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[5-[4-(difluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685594
Molecular FormulaC21H15F5N4O4S
Molecular Weight514.43 g/mol
Exact Mass514.07
IUPAC Name2-[5-[4-(difluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(OC(F)F)cc2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C21H15F5N4O4S/c1-2-35(32,33)16-9-13(12-3-6-15(7-4-12)34-19(22)23)10-27-18(16)30-20(31)29-11-14(21(24,25)26)5-8-17(29)28-30/h3-11,19H,2H2,1H3
InChIKeyKBFSDKPNOISUQK-UHFFFAOYSA-N
XLogP3.96
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-[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-(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-[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-thiophen-2-yl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685754
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
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-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685749
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-(3,5-dichloroanilino)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685598

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(difluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[5-[4-(difluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685594) is 2-[5-[4-(difluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[5-[4-(difluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[5-[4-(difluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2ccc(OC(F)F)cc2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O.
What is the InChIKey of 2-[5-[4-(difluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is KBFSDKPNOISUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N4O4S/c1-2-35(32,33)16-9-13(12-3-6-15(7-4-12)34-19(22)23)10-27-18(16)30-20(31)29-11-14(21(24,25)26)5-8-17(29)28-30/h3-11,19H,2H2,1H3.
What are the key properties of 2-[5-[4-(difluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[5-[4-(difluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 514.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(difluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).