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

C21H15F3N4O5S — CID 155685553

IUPAC2-[5-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc3c(c2)OCO3)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C21H15F3N4O5S/c1-2-34(30,31)17-8-13(12-3-5-15-16(7-12)33-11-32-15)9-25-19(17)28-20(29)27-10-14(21(22,23)24)4-6-18(27)26-28/h3-10H,2,11H2,1H3
InChIKeyYJTZJOURMWAWLB-UHFFFAOYSA-N
MW492.44 g/mol
LogP3.09
Rot. Bonds4

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

2-[5-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685553) has the molecular formula C21H15F3N4O5S and a molecular weight of 492.44 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685553
Molecular FormulaC21H15F3N4O5S
Molecular Weight492.44 g/mol
Exact Mass492.07
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc3c(c2)OCO3)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C21H15F3N4O5S/c1-2-34(30,31)17-8-13(12-3-5-15-16(7-12)33-11-32-15)9-25-19(17)28-20(29)27-10-14(21(22,23)24)4-6-18(27)26-28/h3-10H,2,11H2,1H3
InChIKeyYJTZJOURMWAWLB-UHFFFAOYSA-N
XLogP3.09
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685553) is 2-[5-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2ccc3c(c2)OCO3)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is YJTZJOURMWAWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O5S/c1-2-34(30,31)17-8-13(12-3-5-15-16(7-12)33-11-32-15)9-25-19(17)28-20(29)27-10-14(21(22,23)24)4-6-18(27)26-28/h3-10H,2,11H2,1H3.
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[5-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 492.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).