N-benzyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C21H15F3N4O — CID 134797791

IUPACN-benzyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2nnc(-c3cccc(C(F)(F)F)c3)n2c1
InChIInChI=1S/C21H15F3N4O/c22-21(23,24)17-8-4-7-15(11-17)19-27-26-18-10-9-16(13-28(18)19)20(29)25-12-14-5-2-1-3-6-14/h1-11,13H,12H2,(H,25,29)
InChIKeyLOPGCKRXKAIZFY-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.35
Rot. Bonds4

About N-benzyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

N-benzyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 134797791) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is N-benzyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID134797791
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC NameN-benzyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2nnc(-c3cccc(C(F)(F)F)c3)n2c1
InChIInChI=1S/C21H15F3N4O/c22-21(23,24)17-8-4-7-15(11-17)19-27-26-18-10-9-16(13-28(18)19)20(29)25-12-14-5-2-1-3-6-14/h1-11,13H,12H2,(H,25,29)
InChIKeyLOPGCKRXKAIZFY-UHFFFAOYSA-N
XLogP4.35
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of N-benzyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 134797791) is N-benzyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for N-benzyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for N-benzyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is O=C(NCc1ccccc1)c1ccc2nnc(-c3cccc(C(F)(F)F)c3)n2c1.
What is the InChIKey of N-benzyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is LOPGCKRXKAIZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c22-21(23,24)17-8-4-7-15(11-17)19-27-26-18-10-9-16(13-28(18)19)20(29)25-12-14-5-2-1-3-6-14/h1-11,13H,12H2,(H,25,29).
What are the key properties of N-benzyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
N-benzyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 396.37 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 134797791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).