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

C18H22ClN5O — CID 10760958

IUPAC2-[3-[2-(3-chloro-N-methylanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCN(CCNCCCn1nc2ccccn2c1=O)c1cccc(Cl)c1
InChIInChI=1S/C18H22ClN5O/c1-22(16-7-4-6-15(19)14-16)13-10-20-9-5-12-24-18(25)23-11-3-2-8-17(23)21-24/h2-4,6-8,11,14,20H,5,9-10,12-13H2,1H3
InChIKeyJHRGBWKUHXNWKQ-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.27
Rot. Bonds8

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

2-[3-[2-(3-chloro-N-methylanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 10760958) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is 2-[3-[2-(3-chloro-N-methylanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[2-(3-chloro-N-methylanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID10760958
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name2-[3-[2-(3-chloro-N-methylanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCN(CCNCCCn1nc2ccccn2c1=O)c1cccc(Cl)c1
InChIInChI=1S/C18H22ClN5O/c1-22(16-7-4-6-15(19)14-16)13-10-20-9-5-12-24-18(25)23-11-3-2-8-17(23)21-24/h2-4,6-8,11,14,20H,5,9-10,12-13H2,1H3
InChIKeyJHRGBWKUHXNWKQ-UHFFFAOYSA-N
XLogP2.27
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.27
H-Bond Donors ≤ 51
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-chloro-N-methylanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-[2-(3-chloro-N-methylanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 10760958) is 2-[3-[2-(3-chloro-N-methylanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[2-(3-chloro-N-methylanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-[2-(3-chloro-N-methylanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is CN(CCNCCCn1nc2ccccn2c1=O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-[2-(3-chloro-N-methylanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is JHRGBWKUHXNWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-22(16-7-4-6-15(19)14-16)13-10-20-9-5-12-24-18(25)23-11-3-2-8-17(23)21-24/h2-4,6-8,11,14,20H,5,9-10,12-13H2,1H3.
What are the key properties of 2-[3-[2-(3-chloro-N-methylanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-[2-(3-chloro-N-methylanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 359.86 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-chloro-N-methylanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 10760958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).