1-[4-[5-[2-(3-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine

C25H28N4O — CID 157294377

About 1-[4-[5-[2-(3-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine

1-[4-[5-[2-(3-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine (PubChem CID 157294377) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[4-[5-[2-(3-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[4-[5-[2-(3-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine
• PubChem CID: 157294377
• Molecular Formula: C25H28N4O
• Molecular Weight: 400.53 g/mol
• Exact Mass: 400.23
• IUPAC Name: 1-[4-[5-[2-(3-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine
• SMILES: COc1cc(CCc2ccc(-c3ccc(CN(C)C)cc3)c3nncn23)ccc1C
• InChI: InChI=1S/C25H28N4O/c1-18-5-6-19(15-24(18)30-4)9-12-22-13-14-23(25-27-26-17-29(22)25)21-10-7-20(8-11-21)16-28(2)3/h5-8,10-11,13-15,17H,9,12,16H2,1-4H3
• InChIKey: YQHPXIVYQVUKGR-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 42.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.53
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-(3-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine?

The IUPAC name of 1-[4-[5-[2-(3-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine (CID 157294377) is 1-[4-[5-[2-(3-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[4-[5-[2-(3-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine?

The canonical SMILES for 1-[4-[5-[2-(3-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine is COc1cc(CCc2ccc(-c3ccc(CN(C)C)cc3)c3nncn23)ccc1C.

What is the InChIKey of 1-[4-[5-[2-(3-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine?

The InChIKey is YQHPXIVYQVUKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-18-5-6-19(15-24(18)30-4)9-12-22-13-14-23(25-27-26-17-29(22)25)21-10-7-20(8-11-21)16-28(2)3/h5-8,10-11,13-15,17H,9,12,16H2,1-4H3.

What are the key properties of 1-[4-[5-[2-(3-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine?

1-[4-[5-[2-(3-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine has a molecular weight of 400.53 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[2-(3-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 157294377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).