5-N-[2-[4-[3-(diethylamino)propoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C23H30N8O2 — CID 153381494

About 5-N-[2-[4-[3-(diethylamino)propoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

5-N-[2-[4-[3-(diethylamino)propoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 153381494) has the molecular formula C23H30N8O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 5-N-[2-[4-[3-(diethylamino)propoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

• Compound Name: 5-N-[2-[4-[3-(diethylamino)propoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
• PubChem CID: 153381494
• Molecular Formula: C23H30N8O2
• Molecular Weight: 450.55 g/mol
• Exact Mass: 450.25
• IUPAC Name: 5-N-[2-[4-[3-(diethylamino)propoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
• SMILES: CCN(CC)CCCOc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
• InChI: InChI=1S/C23H30N8O2/c1-3-30(4-2)14-6-16-32-18-10-8-17(9-11-18)12-13-25-22-27-21(24)31-23(28-22)26-20(29-31)19-7-5-15-33-19/h5,7-11,15H,3-4,6,12-14,16H2,1-2H3,(H3,24,25,26,27,28,29)
• InChIKey: OFGURUMUJOQIPB-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 119.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.55
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-[4-[3-(diethylamino)propoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

The IUPAC name of 5-N-[2-[4-[3-(diethylamino)propoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 153381494) is 5-N-[2-[4-[3-(diethylamino)propoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

What is the SMILES notation for 5-N-[2-[4-[3-(diethylamino)propoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

The canonical SMILES for 5-N-[2-[4-[3-(diethylamino)propoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is CCN(CC)CCCOc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1.

What is the InChIKey of 5-N-[2-[4-[3-(diethylamino)propoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

The InChIKey is OFGURUMUJOQIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O2/c1-3-30(4-2)14-6-16-32-18-10-8-17(9-11-18)12-13-25-22-27-21(24)31-23(28-22)26-20(29-31)19-7-5-15-33-19/h5,7-11,15H,3-4,6,12-14,16H2,1-2H3,(H3,24,25,26,27,28,29).

What are the key properties of 5-N-[2-[4-[3-(diethylamino)propoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

5-N-[2-[4-[3-(diethylamino)propoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 450.55 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[2-[4-[3-(diethylamino)propoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 153381494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).