6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C16H21F3N6O — CID 72859701

IUPAC6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCn1nc2n(c1=O)CC(c1nc(C3CCCC3)nn1CC(F)(F)F)CC2
InChIInChI=1S/C16H21F3N6O/c1-23-15(26)24-8-11(6-7-12(24)21-23)14-20-13(10-4-2-3-5-10)22-25(14)9-16(17,18)19/h10-11H,2-9H2,1H3
InChIKeyPXOMIQYCARJJEB-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.12
Rot. Bonds3

About 6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 72859701) has the molecular formula C16H21F3N6O and a molecular weight of 370.38 g/mol. Its IUPAC name is 6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID72859701
Molecular FormulaC16H21F3N6O
Molecular Weight370.38 g/mol
Exact Mass370.17
IUPAC Name6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCn1nc2n(c1=O)CC(c1nc(C3CCCC3)nn1CC(F)(F)F)CC2
InChIInChI=1S/C16H21F3N6O/c1-23-15(26)24-8-11(6-7-12(24)21-23)14-20-13(10-4-2-3-5-10)22-25(14)9-16(17,18)19/h10-11H,2-9H2,1H3
InChIKeyPXOMIQYCARJJEB-UHFFFAOYSA-N
XLogP2.12
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 72859701) is 6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is Cn1nc2n(c1=O)CC(c1nc(C3CCCC3)nn1CC(F)(F)F)CC2.
What is the InChIKey of 6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is PXOMIQYCARJJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O/c1-23-15(26)24-8-11(6-7-12(24)21-23)14-20-13(10-4-2-3-5-10)22-25(14)9-16(17,18)19/h10-11H,2-9H2,1H3.
What are the key properties of 6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 370.38 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 72859701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).