N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-2-(2-cyanoethyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

About N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-2-(2-cyanoethyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-2-(2-cyanoethyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 89044432) has the molecular formula C18H15F3N6O3 and a molecular weight of 420.35 g/mol. Its IUPAC name is N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-2-(2-cyanoethyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name	N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-2-(2-cyanoethyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID	89044432
Molecular Formula	C18H15F3N6O3
Molecular Weight	420.35 g/mol
Exact Mass	420.12
IUPAC Name	N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-2-(2-cyanoethyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILES	N#CCCn1nc2ccc(C(=O)NCc3ccc(N)cc3OC(F)(F)F)cn2c1=O
InChI	InChI=1S/C18H15F3N6O3/c19-18(20,21)30-14-8-13(23)4-2-11(14)9-24-16(28)12-3-5-15-25-27(7-1-6-22)17(29)26(15)10-12/h2-5,8,10H,1,7,9,23H2,(H,24,28)
InChIKey	WYKOMWNJAPFTHQ-UHFFFAOYSA-N
XLogP	1.82
TPSA	127.44 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.35
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-2-(2-cyanoethyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The IUPAC name of N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-2-(2-cyanoethyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 89044432) is N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-2-(2-cyanoethyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

What is the SMILES notation for N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-2-(2-cyanoethyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The canonical SMILES for N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-2-(2-cyanoethyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is N#CCCn1nc2ccc(C(=O)NCc3ccc(N)cc3OC(F)(F)F)cn2c1=O.

What is the InChIKey of N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-2-(2-cyanoethyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The InChIKey is WYKOMWNJAPFTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O3/c19-18(20,21)30-14-8-13(23)4-2-11(14)9-24-16(28)12-3-5-15-25-27(7-1-6-22)17(29)26(15)10-12/h2-5,8,10H,1,7,9,23H2,(H,24,28).

What are the key properties of N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-2-(2-cyanoethyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-2-(2-cyanoethyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 420.35 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-2-(2-cyanoethyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 89044432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).