1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one

C13H13F3N4O — CID 154793808

IUPAC1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one
SMILESO=c1cc(C(F)(F)F)ccn1Cc1nnc2n1CCCC2
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)9-4-6-19(12(21)7-9)8-11-18-17-10-3-1-2-5-20(10)11/h4,6-7H,1-3,5,8H2
InChIKeyCHJXUMBYGGCCIB-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.84
Rot. Bonds2

About 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one

1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one (PubChem CID 154793808) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one
PubChem CID154793808
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one
SMILESO=c1cc(C(F)(F)F)ccn1Cc1nnc2n1CCCC2
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)9-4-6-19(12(21)7-9)8-11-18-17-10-3-1-2-5-20(10)11/h4,6-7H,1-3,5,8H2
InChIKeyCHJXUMBYGGCCIB-UHFFFAOYSA-N
XLogP1.84
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one (CID 154793808) is 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one is O=c1cc(C(F)(F)F)ccn1Cc1nnc2n1CCCC2.
What is the InChIKey of 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is CHJXUMBYGGCCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c14-13(15,16)9-4-6-19(12(21)7-9)8-11-18-17-10-3-1-2-5-20(10)11/h4,6-7H,1-3,5,8H2.
What are the key properties of 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one?
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 298.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 154793808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).