2-[5-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C17H14F3N5OS — CID 167187010

IUPAC2-[5-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@@H](c1cc(-n2cc3c(C(F)(F)F)cccn3c2=O)cs1)c1nncn1C
InChIInChI=1S/C17H14F3N5OS/c1-10(15-22-21-9-23(15)2)14-6-11(8-27-14)25-7-13-12(17(18,19)20)4-3-5-24(13)16(25)26/h3-10H,1-2H3/t10-/m0/s1
InChIKeyFOLFLIVYTXAGFY-JTQLQIEISA-N
MW393.39 g/mol
LogP3.45
Rot. Bonds3

About 2-[5-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[5-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 167187010) has the molecular formula C17H14F3N5OS and a molecular weight of 393.39 g/mol. Its IUPAC name is 2-[5-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[5-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID167187010
Molecular FormulaC17H14F3N5OS
Molecular Weight393.39 g/mol
Exact Mass393.09
IUPAC Name2-[5-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@@H](c1cc(-n2cc3c(C(F)(F)F)cccn3c2=O)cs1)c1nncn1C
InChIInChI=1S/C17H14F3N5OS/c1-10(15-22-21-9-23(15)2)14-6-11(8-27-14)25-7-13-12(17(18,19)20)4-3-5-24(13)16(25)26/h3-10H,1-2H3/t10-/m0/s1
InChIKeyFOLFLIVYTXAGFY-JTQLQIEISA-N
XLogP3.45
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[5-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 167187010) is 2-[5-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[5-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[5-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is C[C@@H](c1cc(-n2cc3c(C(F)(F)F)cccn3c2=O)cs1)c1nncn1C.
What is the InChIKey of 2-[5-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is FOLFLIVYTXAGFY-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14F3N5OS/c1-10(15-22-21-9-23(15)2)14-6-11(8-27-14)25-7-13-12(17(18,19)20)4-3-5-24(13)16(25)26/h3-10H,1-2H3/t10-/m0/s1.
What are the key properties of 2-[5-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[5-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 393.39 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 167187010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).