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

C20H13F6N5O3S — CID 155685486

IUPAC2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2cc(C(F)(F)F)ccn2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C20H13F6N5O3S/c1-2-35(33,34)15-7-11(14-8-12(5-6-27-14)19(21,22)23)9-28-17(15)31-18(32)30-10-13(20(24,25)26)3-4-16(30)29-31/h3-10H,2H2,1H3
InChIKeyXQFSXEYTQVGKKJ-UHFFFAOYSA-N
MW517.41 g/mol
LogP3.77
Rot. Bonds4

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

2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685486) has the molecular formula C20H13F6N5O3S and a molecular weight of 517.41 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685486
Molecular FormulaC20H13F6N5O3S
Molecular Weight517.41 g/mol
Exact Mass517.06
IUPAC Name2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2cc(C(F)(F)F)ccn2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C20H13F6N5O3S/c1-2-35(33,34)15-7-11(14-8-12(5-6-27-14)19(21,22)23)9-28-17(15)31-18(32)30-10-13(20(24,25)26)3-4-16(30)29-31/h3-10H,2H2,1H3
InChIKeyXQFSXEYTQVGKKJ-UHFFFAOYSA-N
XLogP3.77
TPSA99.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685486) is 2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2cc(C(F)(F)F)ccn2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O.
What is the InChIKey of 2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is XQFSXEYTQVGKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N5O3S/c1-2-35(33,34)15-7-11(14-8-12(5-6-27-14)19(21,22)23)9-28-17(15)31-18(32)30-10-13(20(24,25)26)3-4-16(30)29-31/h3-10H,2H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 517.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).