2-[2-[(4-phenylphenyl)methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C21H20N4O — CID 56799624

IUPAC2-[2-[(4-phenylphenyl)methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCNCc2ccc(-c3ccccc3)cc2)nc2ccccn12
InChIInChI=1S/C21H20N4O/c26-21-24-14-5-4-8-20(24)23-25(21)15-13-22-16-17-9-11-19(12-10-17)18-6-2-1-3-7-18/h1-12,14,22H,13,15-16H2
InChIKeyUEEOXYQXFVQIGI-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.95
Rot. Bonds6

About 2-[2-[(4-phenylphenyl)methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[(4-phenylphenyl)methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 56799624) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[2-[(4-phenylphenyl)methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[(4-phenylphenyl)methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID56799624
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name2-[2-[(4-phenylphenyl)methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCNCc2ccc(-c3ccccc3)cc2)nc2ccccn12
InChIInChI=1S/C21H20N4O/c26-21-24-14-5-4-8-20(24)23-25(21)15-13-22-16-17-9-11-19(12-10-17)18-6-2-1-3-7-18/h1-12,14,22H,13,15-16H2
InChIKeyUEEOXYQXFVQIGI-UHFFFAOYSA-N
XLogP2.95
TPSA51.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[(4-phenylphenyl)methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[(4-phenylphenyl)methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 56799624) is 2-[2-[(4-phenylphenyl)methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[(4-phenylphenyl)methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[(4-phenylphenyl)methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCNCc2ccc(-c3ccccc3)cc2)nc2ccccn12.
What is the InChIKey of 2-[2-[(4-phenylphenyl)methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is UEEOXYQXFVQIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c26-21-24-14-5-4-8-20(24)23-25(21)15-13-22-16-17-9-11-19(12-10-17)18-6-2-1-3-7-18/h1-12,14,22H,13,15-16H2.
What are the key properties of 2-[2-[(4-phenylphenyl)methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[(4-phenylphenyl)methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 344.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-phenylphenyl)methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 56799624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).