6-[(2-acetamidoethylamino)methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

C25H26N6O2 — CID 155552561

IUPAC6-[(2-acetamidoethylamino)methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCC(=O)NCCNCc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)c2nncn2c1
InChIInChI=1S/C25H26N6O2/c1-17-21(20-7-4-3-5-8-20)9-6-10-23(17)29-25(33)22-13-19(14-26-11-12-27-18(2)32)15-31-16-28-30-24(22)31/h3-10,13,15-16,26H,11-12,14H2,1-2H3,(H,27,32)(H,29,33)
InChIKeyWWNKYLAELOANEZ-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.18
Rot. Bonds8

About 6-[(2-acetamidoethylamino)methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

6-[(2-acetamidoethylamino)methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (PubChem CID 155552561) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 6-[(2-acetamidoethylamino)methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.

Molecular Properties

Compound Name6-[(2-acetamidoethylamino)methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
PubChem CID155552561
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name6-[(2-acetamidoethylamino)methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCC(=O)NCCNCc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)c2nncn2c1
InChIInChI=1S/C25H26N6O2/c1-17-21(20-7-4-3-5-8-20)9-6-10-23(17)29-25(33)22-13-19(14-26-11-12-27-18(2)32)15-31-16-28-30-24(22)31/h3-10,13,15-16,26H,11-12,14H2,1-2H3,(H,27,32)(H,29,33)
InChIKeyWWNKYLAELOANEZ-UHFFFAOYSA-N
XLogP3.18
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.18
H-Bond Donors ≤ 53
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 6-[(2-acetamidoethylamino)methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The IUPAC name of 6-[(2-acetamidoethylamino)methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (CID 155552561) is 6-[(2-acetamidoethylamino)methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.
What is the SMILES notation for 6-[(2-acetamidoethylamino)methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The canonical SMILES for 6-[(2-acetamidoethylamino)methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is CC(=O)NCCNCc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)c2nncn2c1.
What is the InChIKey of 6-[(2-acetamidoethylamino)methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The InChIKey is WWNKYLAELOANEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-17-21(20-7-4-3-5-8-20)9-6-10-23(17)29-25(33)22-13-19(14-26-11-12-27-18(2)32)15-31-16-28-30-24(22)31/h3-10,13,15-16,26H,11-12,14H2,1-2H3,(H,27,32)(H,29,33).
What are the key properties of 6-[(2-acetamidoethylamino)methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
6-[(2-acetamidoethylamino)methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-acetamidoethylamino)methyl]-N-(2-methyl-3-phenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is sourced from PubChem (CID 155552561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).