5,7-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C16H14F3N5O — CID 2550689

IUPAC5,7-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)NCc3cccc(C(F)(F)F)c3)nc2n1
InChIInChI=1S/C16H14F3N5O/c1-9-6-10(2)24-15(21-9)22-13(23-24)14(25)20-8-11-4-3-5-12(7-11)16(17,18)19/h3-7H,8H2,1-2H3,(H,20,25)
InChIKeyMCEJPHTZPDILIY-UHFFFAOYSA-N
MW349.32 g/mol
LogP2.69
Rot. Bonds3

About 5,7-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

5,7-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2550689) has the molecular formula C16H14F3N5O and a molecular weight of 349.32 g/mol. Its IUPAC name is 5,7-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5,7-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2550689
Molecular FormulaC16H14F3N5O
Molecular Weight349.32 g/mol
Exact Mass349.12
IUPAC Name5,7-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)NCc3cccc(C(F)(F)F)c3)nc2n1
InChIInChI=1S/C16H14F3N5O/c1-9-6-10(2)24-15(21-9)22-13(23-24)14(25)20-8-11-4-3-5-12(7-11)16(17,18)19/h3-7H,8H2,1-2H3,(H,20,25)
InChIKeyMCEJPHTZPDILIY-UHFFFAOYSA-N
XLogP2.69
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5,7-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 2550689) is 5,7-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5,7-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5,7-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n2nc(C(=O)NCc3cccc(C(F)(F)F)c3)nc2n1.
What is the InChIKey of 5,7-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is MCEJPHTZPDILIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O/c1-9-6-10(2)24-15(21-9)22-13(23-24)14(25)20-8-11-4-3-5-12(7-11)16(17,18)19/h3-7H,8H2,1-2H3,(H,20,25).
What are the key properties of 5,7-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
5,7-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 349.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2550689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).