4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]butyl]phenol

C₁₈H₁₈N₆O₂ — CID 163927085

About 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]butyl]phenol

4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]butyl]phenol (PubChem CID 163927085) has the molecular formula C₁₈H₁₈N₆O₂ and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]butyl]phenol.

Molecular Properties

• Compound Name: 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]butyl]phenol
• PubChem CID: 163927085
• Molecular Formula: C₁₈H₁₈N₆O₂
• Molecular Weight: 350.38 g/mol
• Exact Mass: 350.15
• IUPAC Name: 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]butyl]phenol
• SMILES: Nc1nc(CCCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C18H18N6O2/c19-17-20-15(6-2-1-4-12-7-9-13(25)10-8-12)21-18-22-16(23-24(17)18)14-5-3-11-26-14/h3,5,7-11,25H,1-2,4,6H2,(H2,19,20,21,22,23)
• InChIKey: RFKPNVYJNICBKI-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 115.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.38
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]butyl]phenol?

The IUPAC name of 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]butyl]phenol (CID 163927085) is 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]butyl]phenol.

What is the SMILES notation for 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]butyl]phenol?

The canonical SMILES for 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]butyl]phenol is Nc1nc(CCCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12.

What is the InChIKey of 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]butyl]phenol?

The InChIKey is RFKPNVYJNICBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c19-17-20-15(6-2-1-4-12-7-9-13(25)10-8-12)21-18-22-16(23-24(17)18)14-5-3-11-26-14/h3,5,7-11,25H,1-2,4,6H2,(H2,19,20,21,22,23).

What are the key properties of 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]butyl]phenol?

4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]butyl]phenol has a molecular weight of 350.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]butyl]phenol is sourced from PubChem (CID 163927085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163927085 — identifiers, structure, computed properties (public domain)

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