N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine

C₁₈H₂₈N₄ — CID 119027529

About N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine

N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine (PubChem CID 119027529) has the molecular formula C₁₈H₂₈N₄ and a molecular weight of 300.45 g/mol. Its IUPAC name is N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine.

Molecular Properties

• Compound Name: N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine
• PubChem CID: 119027529
• Molecular Formula: C₁₈H₂₈N₄
• Molecular Weight: 300.45 g/mol
• Exact Mass: 300.23
• IUPAC Name: N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine
• SMILES: CCCCCCNCc1nn(CCC)nc1-c1ccccc1
• InChI: InChI=1S/C18H28N4/c1-3-5-6-10-13-19-15-17-18(16-11-8-7-9-12-16)21-22(20-17)14-4-2/h7-9,11-12,19H,3-6,10,13-15H2,1-2H3
• InChIKey: ZVWFLAQUFADHIN-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.45
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine?

The IUPAC name of N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine (CID 119027529) is N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine.

What is the SMILES notation for N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine?

The canonical SMILES for N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine is CCCCCCNCc1nn(CCC)nc1-c1ccccc1.

What is the InChIKey of N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine?

The InChIKey is ZVWFLAQUFADHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4/c1-3-5-6-10-13-19-15-17-18(16-11-8-7-9-12-16)21-22(20-17)14-4-2/h7-9,11-12,19H,3-6,10,13-15H2,1-2H3.

What are the key properties of N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine?

N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine has a molecular weight of 300.45 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine is sourced from PubChem (CID 119027529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 119027529 — identifiers, structure, computed properties (public domain)

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