2-[3-[2-(3-chloroanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C17H20ClN5O — CID 10807497

IUPAC2-[3-[2-(3-chloroanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCCNCCNc2cccc(Cl)c2)nc2ccccn12
InChIInChI=1S/C17H20ClN5O/c18-14-5-3-6-15(13-14)20-10-9-19-8-4-12-23-17(24)22-11-2-1-7-16(22)21-23/h1-3,5-7,11,13,19-20H,4,8-10,12H2
InChIKeySGXXTUPUUQQXFD-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.24
Rot. Bonds8

About 2-[3-[2-(3-chloroanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[3-[2-(3-chloroanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 10807497) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-[3-[2-(3-chloroanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[2-(3-chloroanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID10807497
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name2-[3-[2-(3-chloroanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCCNCCNc2cccc(Cl)c2)nc2ccccn12
InChIInChI=1S/C17H20ClN5O/c18-14-5-3-6-15(13-14)20-10-9-19-8-4-12-23-17(24)22-11-2-1-7-16(22)21-23/h1-3,5-7,11,13,19-20H,4,8-10,12H2
InChIKeySGXXTUPUUQQXFD-UHFFFAOYSA-N
XLogP2.24
TPSA63.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-chloroanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-[2-(3-chloroanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 10807497) is 2-[3-[2-(3-chloroanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[2-(3-chloroanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-[2-(3-chloroanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCCNCCNc2cccc(Cl)c2)nc2ccccn12.
What is the InChIKey of 2-[3-[2-(3-chloroanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is SGXXTUPUUQQXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c18-14-5-3-6-15(13-14)20-10-9-19-8-4-12-23-17(24)22-11-2-1-7-16(22)21-23/h1-3,5-7,11,13,19-20H,4,8-10,12H2.
What are the key properties of 2-[3-[2-(3-chloroanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-[2-(3-chloroanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 345.83 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-chloroanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 10807497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).