2-[5-(4,6-dimethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide

C14H16F3N5O — CID 146040535

IUPAC2-[5-(4,6-dimethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc(-c2cnc(C)cc2C)n(CC(F)(F)F)n1
InChIInChI=1S/C14H16F3N5O/c1-8-4-9(2)19-6-10(8)13-20-11(5-12(23)18-3)21-22(13)7-14(15,16)17/h4,6H,5,7H2,1-3H3,(H,18,23)
InChIKeyRTYNYLQLQBKZPA-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.81
Rot. Bonds4

About 2-[5-(4,6-dimethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide

2-[5-(4,6-dimethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide (PubChem CID 146040535) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 2-[5-(4,6-dimethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-(4,6-dimethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide
PubChem CID146040535
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name2-[5-(4,6-dimethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc(-c2cnc(C)cc2C)n(CC(F)(F)F)n1
InChIInChI=1S/C14H16F3N5O/c1-8-4-9(2)19-6-10(8)13-20-11(5-12(23)18-3)21-22(13)7-14(15,16)17/h4,6H,5,7H2,1-3H3,(H,18,23)
InChIKeyRTYNYLQLQBKZPA-UHFFFAOYSA-N
XLogP1.81
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,6-dimethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[5-(4,6-dimethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide (CID 146040535) is 2-[5-(4,6-dimethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[5-(4,6-dimethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[5-(4,6-dimethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide is CNC(=O)Cc1nc(-c2cnc(C)cc2C)n(CC(F)(F)F)n1.
What is the InChIKey of 2-[5-(4,6-dimethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide?
The InChIKey is RTYNYLQLQBKZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-8-4-9(2)19-6-10(8)13-20-11(5-12(23)18-3)21-22(13)7-14(15,16)17/h4,6H,5,7H2,1-3H3,(H,18,23).
What are the key properties of 2-[5-(4,6-dimethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide?
2-[5-(4,6-dimethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide has a molecular weight of 327.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,6-dimethyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide is sourced from PubChem (CID 146040535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).