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

C20H13ClF4N4O3S — CID 155685479

IUPAC2-[5-(4-chloro-3-fluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(Cl)c(F)c2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C20H13ClF4N4O3S/c1-2-33(31,32)16-8-12(11-3-5-14(21)15(22)7-11)9-26-18(16)29-19(30)28-10-13(20(23,24)25)4-6-17(28)27-29/h3-10H,2H2,1H3
InChIKeyIZSJKRULFWIIRQ-UHFFFAOYSA-N
MW500.86 g/mol
LogP4.15
Rot. Bonds4

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

2-[5-(4-chloro-3-fluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685479) has the molecular formula C20H13ClF4N4O3S and a molecular weight of 500.86 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-fluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[5-(4-chloro-3-fluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685479
Molecular FormulaC20H13ClF4N4O3S
Molecular Weight500.86 g/mol
Exact Mass500.03
IUPAC Name2-[5-(4-chloro-3-fluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(Cl)c(F)c2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C20H13ClF4N4O3S/c1-2-33(31,32)16-8-12(11-3-5-14(21)15(22)7-11)9-26-18(16)29-19(30)28-10-13(20(23,24)25)4-6-17(28)27-29/h3-10H,2H2,1H3
InChIKeyIZSJKRULFWIIRQ-UHFFFAOYSA-N
XLogP4.15
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.86
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685479) is 2-[5-(4-chloro-3-fluorophenyl)-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-chloro-3-fluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[5-(4-chloro-3-fluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2ccc(Cl)c(F)c2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O.
What is the InChIKey of 2-[5-(4-chloro-3-fluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is IZSJKRULFWIIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N4O3S/c1-2-33(31,32)16-8-12(11-3-5-14(21)15(22)7-11)9-26-18(16)29-19(30)28-10-13(20(23,24)25)4-6-17(28)27-29/h3-10H,2H2,1H3.
What are the key properties of 2-[5-(4-chloro-3-fluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[5-(4-chloro-3-fluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 500.86 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-fluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).