2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylacetamide

C13H14F3N5O — CID 16621531

IUPAC2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1C
InChIInChI=1S/C13H14F3N5O/c1-4-5-17-10(22)6-9-7(2)18-12-19-11(13(14,15)16)20-21(12)8(9)3/h4H,1,5-6H2,2-3H3,(H,17,22)
InChIKeyILOVJYOTNNVWAP-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.60
Rot. Bonds4

About 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylacetamide

2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylacetamide (PubChem CID 16621531) has the molecular formula C13H14F3N5O and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylacetamide
PubChem CID16621531
Molecular FormulaC13H14F3N5O
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1C
InChIInChI=1S/C13H14F3N5O/c1-4-5-17-10(22)6-9-7(2)18-12-19-11(13(14,15)16)20-21(12)8(9)3/h4H,1,5-6H2,2-3H3,(H,17,22)
InChIKeyILOVJYOTNNVWAP-UHFFFAOYSA-N
XLogP1.60
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylacetamide (CID 16621531) is 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylacetamide is C=CCNC(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1C.
What is the InChIKey of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylacetamide?
The InChIKey is ILOVJYOTNNVWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O/c1-4-5-17-10(22)6-9-7(2)18-12-19-11(13(14,15)16)20-21(12)8(9)3/h4H,1,5-6H2,2-3H3,(H,17,22).
What are the key properties of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylacetamide?
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylacetamide has a molecular weight of 313.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 16621531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).