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

C21H13ClF6N4O3S — CID 155685488

IUPAC2-[5-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(C(F)(F)F)cc2Cl)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C21H13ClF6N4O3S/c1-2-36(34,35)16-7-11(14-5-3-12(8-15(14)22)20(23,24)25)9-29-18(16)32-19(33)31-10-13(21(26,27)28)4-6-17(31)30-32/h3-10H,2H2,1H3
InChIKeyOUOULJBVAYDKNI-UHFFFAOYSA-N
MW550.87 g/mol
LogP5.03
Rot. Bonds4

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

2-[5-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685488) has the molecular formula C21H13ClF6N4O3S and a molecular weight of 550.87 g/mol. Its IUPAC name is 2-[5-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[5-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685488
Molecular FormulaC21H13ClF6N4O3S
Molecular Weight550.87 g/mol
Exact Mass550.03
IUPAC Name2-[5-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(C(F)(F)F)cc2Cl)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C21H13ClF6N4O3S/c1-2-36(34,35)16-7-11(14-5-3-12(8-15(14)22)20(23,24)25)9-29-18(16)32-19(33)31-10-13(21(26,27)28)4-6-17(31)30-32/h3-10H,2H2,1H3
InChIKeyOUOULJBVAYDKNI-UHFFFAOYSA-N
XLogP5.03
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[5-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685488) is 2-[5-[2-chloro-4-(trifluoromethyl)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-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[5-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2ccc(C(F)(F)F)cc2Cl)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O.
What is the InChIKey of 2-[5-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is OUOULJBVAYDKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF6N4O3S/c1-2-36(34,35)16-7-11(14-5-3-12(8-15(14)22)20(23,24)25)9-29-18(16)32-19(33)31-10-13(21(26,27)28)4-6-17(31)30-32/h3-10H,2H2,1H3.
What are the key properties of 2-[5-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[5-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 550.87 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).