5-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-3-carboxamide

C16H14F3N5O2S — CID 121022013

IUPAC5-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1nnc2n1CC(C(F)(F)F)CC2)c1cc(-c2cccs2)on1
InChIInChI=1S/C16H14F3N5O2S/c17-16(18,19)9-3-4-13-21-22-14(24(13)8-9)7-20-15(25)10-6-11(26-23-10)12-2-1-5-27-12/h1-2,5-6,9H,3-4,7-8H2,(H,20,25)
InChIKeyMNAIRUDDEJYYLA-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.05
Rot. Bonds4

About 5-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-3-carboxamide

5-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 121022013) has the molecular formula C16H14F3N5O2S and a molecular weight of 397.38 g/mol. Its IUPAC name is 5-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-3-carboxamide
PubChem CID121022013
Molecular FormulaC16H14F3N5O2S
Molecular Weight397.38 g/mol
Exact Mass397.08
IUPAC Name5-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1nnc2n1CC(C(F)(F)F)CC2)c1cc(-c2cccs2)on1
InChIInChI=1S/C16H14F3N5O2S/c17-16(18,19)9-3-4-13-21-22-14(24(13)8-9)7-20-15(25)10-6-11(26-23-10)12-2-1-5-27-12/h1-2,5-6,9H,3-4,7-8H2,(H,20,25)
InChIKeyMNAIRUDDEJYYLA-UHFFFAOYSA-N
XLogP3.05
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-3-carboxamide (CID 121022013) is 5-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-3-carboxamide is O=C(NCc1nnc2n1CC(C(F)(F)F)CC2)c1cc(-c2cccs2)on1.
What is the InChIKey of 5-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is MNAIRUDDEJYYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O2S/c17-16(18,19)9-3-4-13-21-22-14(24(13)8-9)7-20-15(25)10-6-11(26-23-10)12-2-1-5-27-12/h1-2,5-6,9H,3-4,7-8H2,(H,20,25).
What are the key properties of 5-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-3-carboxamide?
5-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 397.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 121022013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).