N,N-dimethyl-3-[4-[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine

C26H30N4O — CID 155551882

About N,N-dimethyl-3-[4-[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine

N,N-dimethyl-3-[4-[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine (PubChem CID 155551882) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[4-[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine
• PubChem CID: 155551882
• Molecular Formula: C26H30N4O
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.24
• IUPAC Name: N,N-dimethyl-3-[4-[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine
• SMILES: CC(C)c1ccc(-c2ccc3nnc(-c4ccc(OCCCN(C)C)cc4)n3c2)cc1
• InChI: InChI=1S/C26H30N4O/c1-19(2)20-6-8-21(9-7-20)23-12-15-25-27-28-26(30(25)18-23)22-10-13-24(14-11-22)31-17-5-16-29(3)4/h6-15,18-19H,5,16-17H2,1-4H3
• InChIKey: UAVUMYRNWJSOSG-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 42.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine?

The IUPAC name of N,N-dimethyl-3-[4-[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine (CID 155551882) is N,N-dimethyl-3-[4-[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine.

What is the SMILES notation for N,N-dimethyl-3-[4-[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine?

The canonical SMILES for N,N-dimethyl-3-[4-[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine is CC(C)c1ccc(-c2ccc3nnc(-c4ccc(OCCCN(C)C)cc4)n3c2)cc1.

What is the InChIKey of N,N-dimethyl-3-[4-[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine?

The InChIKey is UAVUMYRNWJSOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c1-19(2)20-6-8-21(9-7-20)23-12-15-25-27-28-26(30(25)18-23)22-10-13-24(14-11-22)31-17-5-16-29(3)4/h6-15,18-19H,5,16-17H2,1-4H3.

What are the key properties of N,N-dimethyl-3-[4-[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine?

N,N-dimethyl-3-[4-[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine has a molecular weight of 414.55 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[4-[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 155551882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).