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

C23H19F3N4O3S — CID 155685461

IUPAC2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-[1-(trifluoromethyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccccc2)cnc1-n1nc2ccc(C3(C(F)(F)F)CC3)cn2c1=O
InChIInChI=1S/C23H19F3N4O3S/c1-2-34(32,33)18-12-16(15-6-4-3-5-7-15)13-27-20(18)30-21(31)29-14-17(8-9-19(29)28-30)22(10-11-22)23(24,25)26/h3-9,12-14H,2,10-11H2,1H3
InChIKeyVCSXHTOPTIGHIC-UHFFFAOYSA-N
MW488.49 g/mol
LogP3.93
Rot. Bonds5

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

2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-[1-(trifluoromethyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685461) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-[1-(trifluoromethyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-[1-(trifluoromethyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685461
Molecular FormulaC23H19F3N4O3S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC Name2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-[1-(trifluoromethyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccccc2)cnc1-n1nc2ccc(C3(C(F)(F)F)CC3)cn2c1=O
InChIInChI=1S/C23H19F3N4O3S/c1-2-34(32,33)18-12-16(15-6-4-3-5-7-15)13-27-20(18)30-21(31)29-14-17(8-9-19(29)28-30)22(10-11-22)23(24,25)26/h3-9,12-14H,2,10-11H2,1H3
InChIKeyVCSXHTOPTIGHIC-UHFFFAOYSA-N
XLogP3.93
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-[1-(trifluoromethyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-[1-(trifluoromethyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685461) is 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-[1-(trifluoromethyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-[1-(trifluoromethyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-[1-(trifluoromethyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2ccccc2)cnc1-n1nc2ccc(C3(C(F)(F)F)CC3)cn2c1=O.
What is the InChIKey of 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-[1-(trifluoromethyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is VCSXHTOPTIGHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c1-2-34(32,33)18-12-16(15-6-4-3-5-7-15)13-27-20(18)30-21(31)29-14-17(8-9-19(29)28-30)22(10-11-22)23(24,25)26/h3-9,12-14H,2,10-11H2,1H3.
What are the key properties of 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-[1-(trifluoromethyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-[1-(trifluoromethyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 488.49 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-[1-(trifluoromethyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).