3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenol

C26H28N4O — CID 160702575

About 3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenol

3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenol (PubChem CID 160702575) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenol.

Molecular Properties

• Compound Name: 3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenol
• PubChem CID: 160702575
• Molecular Formula: C26H28N4O
• Molecular Weight: 412.54 g/mol
• Exact Mass: 412.23
• IUPAC Name: 3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenol
• SMILES: Oc1cccc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)c1
• InChI: InChI=1S/C26H28N4O/c31-23-8-3-7-22(19-23)24-9-4-10-26-27-25(28-30(24)26)18-21-13-11-20(12-14-21)6-5-17-29-15-1-2-16-29/h3-4,7-14,19,31H,1-2,5-6,15-18H2
• InChIKey: ITXGVWUIIWPDLN-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 53.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.54
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenol?

The IUPAC name of 3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenol (CID 160702575) is 3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenol.

What is the SMILES notation for 3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenol?

The canonical SMILES for 3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenol is Oc1cccc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)c1.

What is the InChIKey of 3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenol?

The InChIKey is ITXGVWUIIWPDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c31-23-8-3-7-22(19-23)24-9-4-10-26-27-25(28-30(24)26)18-21-13-11-20(12-14-21)6-5-17-29-15-1-2-16-29/h3-4,7-14,19,31H,1-2,5-6,15-18H2.

What are the key properties of 3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenol?

3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenol has a molecular weight of 412.54 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenol is sourced from PubChem (CID 160702575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).