N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-ethylsulfonylacetamide

C17H13ClFN5O4S — CID 12040826

IUPACN-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-ethylsulfonylacetamide
SMILESCCS(=O)(=O)N(C(C)=O)c1cc(-n2nc3ccc(Cl)cn3c2=O)c(F)cc1C#N
InChIInChI=1S/C17H13ClFN5O4S/c1-3-29(27,28)24(10(2)25)14-7-15(13(19)6-11(14)8-20)23-17(26)22-9-12(18)4-5-16(22)21-23/h4-7,9H,3H2,1-2H3
InChIKeyXZUZEVUKIDLPID-UHFFFAOYSA-N
MW437.84 g/mol
LogP1.85
Rot. Bonds4

About N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-ethylsulfonylacetamide

N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-ethylsulfonylacetamide (PubChem CID 12040826) has the molecular formula C17H13ClFN5O4S and a molecular weight of 437.84 g/mol. Its IUPAC name is N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-ethylsulfonylacetamide.

Molecular Properties

Compound NameN-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-ethylsulfonylacetamide
PubChem CID12040826
Molecular FormulaC17H13ClFN5O4S
Molecular Weight437.84 g/mol
Exact Mass437.04
IUPAC NameN-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-ethylsulfonylacetamide
SMILESCCS(=O)(=O)N(C(C)=O)c1cc(-n2nc3ccc(Cl)cn3c2=O)c(F)cc1C#N
InChIInChI=1S/C17H13ClFN5O4S/c1-3-29(27,28)24(10(2)25)14-7-15(13(19)6-11(14)8-20)23-17(26)22-9-12(18)4-5-16(22)21-23/h4-7,9H,3H2,1-2H3
InChIKeyXZUZEVUKIDLPID-UHFFFAOYSA-N
XLogP1.85
TPSA117.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-ethylsulfonylacetamide?
The IUPAC name of N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-ethylsulfonylacetamide (CID 12040826) is N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-ethylsulfonylacetamide.
What is the SMILES notation for N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-ethylsulfonylacetamide?
The canonical SMILES for N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-ethylsulfonylacetamide is CCS(=O)(=O)N(C(C)=O)c1cc(-n2nc3ccc(Cl)cn3c2=O)c(F)cc1C#N.
What is the InChIKey of N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-ethylsulfonylacetamide?
The InChIKey is XZUZEVUKIDLPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5O4S/c1-3-29(27,28)24(10(2)25)14-7-15(13(19)6-11(14)8-20)23-17(26)22-9-12(18)4-5-16(22)21-23/h4-7,9H,3H2,1-2H3.
What are the key properties of N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-ethylsulfonylacetamide?
N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-ethylsulfonylacetamide has a molecular weight of 437.84 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-ethylsulfonylacetamide is sourced from PubChem (CID 12040826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).