2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C19H19ClF3N5O3S — CID 42950823

IUPAC2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)nc2ccccn12
InChIInChI=1S/C19H19ClF3N5O3S/c20-16-5-4-14(13-15(16)19(21,22)23)32(30,31)26-10-7-25(8-11-26)9-12-28-18(29)27-6-2-1-3-17(27)24-28/h1-6,13H,7-12H2
InChIKeyUPTNXWYWWGMZTI-UHFFFAOYSA-N
MW489.91 g/mol
LogP2.17
Rot. Bonds5

About 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 42950823) has the molecular formula C19H19ClF3N5O3S and a molecular weight of 489.91 g/mol. Its IUPAC name is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID42950823
Molecular FormulaC19H19ClF3N5O3S
Molecular Weight489.91 g/mol
Exact Mass489.08
IUPAC Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)nc2ccccn12
InChIInChI=1S/C19H19ClF3N5O3S/c20-16-5-4-14(13-15(16)19(21,22)23)32(30,31)26-10-7-25(8-11-26)9-12-28-18(29)27-6-2-1-3-17(27)24-28/h1-6,13H,7-12H2
InChIKeyUPTNXWYWWGMZTI-UHFFFAOYSA-N
XLogP2.17
TPSA79.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 42950823) is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)nc2ccccn12.
What is the InChIKey of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is UPTNXWYWWGMZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N5O3S/c20-16-5-4-14(13-15(16)19(21,22)23)32(30,31)26-10-7-25(8-11-26)9-12-28-18(29)27-6-2-1-3-17(27)24-28/h1-6,13H,7-12H2.
What are the key properties of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 489.91 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 42950823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).