ethyl 3-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzenecarboximidate

C21H19N5O — CID 68587733

IUPACethyl 3-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cccc(-c2cccc3nc(Nc4ccccc4)nn23)c1
InChIInChI=1S/C21H19N5O/c1-2-27-20(22)16-9-6-8-15(14-16)18-12-7-13-19-24-21(25-26(18)19)23-17-10-4-3-5-11-17/h3-14,22H,2H2,1H3,(H,23,25)/b22-20-
InChIKeyGTGUTLLFDOZLPU-XDOYNYLZSA-N
MW357.42 g/mol
LogP4.50
Rot. Bonds5

About ethyl 3-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzenecarboximidate

ethyl 3-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzenecarboximidate (PubChem CID 68587733) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is ethyl 3-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzenecarboximidate.

Molecular Properties

Compound Nameethyl 3-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzenecarboximidate
PubChem CID68587733
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Nameethyl 3-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cccc(-c2cccc3nc(Nc4ccccc4)nn23)c1
InChIInChI=1S/C21H19N5O/c1-2-27-20(22)16-9-6-8-15(14-16)18-12-7-13-19-24-21(25-26(18)19)23-17-10-4-3-5-11-17/h3-14,22H,2H2,1H3,(H,23,25)/b22-20-
InChIKeyGTGUTLLFDOZLPU-XDOYNYLZSA-N
XLogP4.50
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzenecarboximidate?
The IUPAC name of ethyl 3-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzenecarboximidate (CID 68587733) is ethyl 3-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzenecarboximidate.
What is the SMILES notation for ethyl 3-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzenecarboximidate?
The canonical SMILES for ethyl 3-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzenecarboximidate is [H]/N=C(\OCC)c1cccc(-c2cccc3nc(Nc4ccccc4)nn23)c1.
What is the InChIKey of ethyl 3-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzenecarboximidate?
The InChIKey is GTGUTLLFDOZLPU-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H19N5O/c1-2-27-20(22)16-9-6-8-15(14-16)18-12-7-13-19-24-21(25-26(18)19)23-17-10-4-3-5-11-17/h3-14,22H,2H2,1H3,(H,23,25)/b22-20-.
What are the key properties of ethyl 3-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzenecarboximidate?
ethyl 3-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzenecarboximidate has a molecular weight of 357.42 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzenecarboximidate is sourced from PubChem (CID 68587733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).