2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

C17H15F3N4O3S2 — CID 155685651

IUPAC2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(C2CC2)cnc1-n1nc2cc(SC(F)(F)F)ccn2c1=O
InChIInChI=1S/C17H15F3N4O3S2/c1-2-29(26,27)13-7-11(10-3-4-10)9-21-15(13)24-16(25)23-6-5-12(8-14(23)22-24)28-17(18,19)20/h5-10H,2-4H2,1H3
InChIKeyRDPKDDHAGZSELS-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.16
Rot. Bonds5

About 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685651) has the molecular formula C17H15F3N4O3S2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685651
Molecular FormulaC17H15F3N4O3S2
Molecular Weight444.46 g/mol
Exact Mass444.05
IUPAC Name2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(C2CC2)cnc1-n1nc2cc(SC(F)(F)F)ccn2c1=O
InChIInChI=1S/C17H15F3N4O3S2/c1-2-29(26,27)13-7-11(10-3-4-10)9-21-15(13)24-16(25)23-6-5-12(8-14(23)22-24)28-17(18,19)20/h5-10H,2-4H2,1H3
InChIKeyRDPKDDHAGZSELS-UHFFFAOYSA-N
XLogP3.16
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685651) is 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(C2CC2)cnc1-n1nc2cc(SC(F)(F)F)ccn2c1=O.
What is the InChIKey of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is RDPKDDHAGZSELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3S2/c1-2-29(26,27)13-7-11(10-3-4-10)9-21-15(13)24-16(25)23-6-5-12(8-14(23)22-24)28-17(18,19)20/h5-10H,2-4H2,1H3.
What are the key properties of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 444.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).