5-[5-[1-[(E)-3-(4-butoxyphenyl)-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine;hydrochloride

C24H35ClN6O — CID 53359797

About 5-[5-[1-[(E)-3-(4-butoxyphenyl)-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine;hydrochloride

5-[5-[1-[(E)-3-(4-butoxyphenyl)-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine;hydrochloride (PubChem CID 53359797) has the molecular formula C24H35ClN6O and a molecular weight of 459.04 g/mol. Its IUPAC name is 5-[5-[1-[(E)-3-(4-butoxyphenyl)-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine;hydrochloride.

Molecular Properties

• Compound Name: 5-[5-[1-[(E)-3-(4-butoxyphenyl)-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine;hydrochloride
• PubChem CID: 53359797
• Molecular Formula: C24H35ClN6O
• Molecular Weight: 459.04 g/mol
• Exact Mass: 458.26
• IUPAC Name: 5-[5-[1-[(E)-3-(4-butoxyphenyl)-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine;hydrochloride
• SMILES: CCCCOc1ccc(/C=C(\C)Cn2cc(CCCCCc3cnc(N)[nH]3)nn2)cc1.Cl
• InChI: InChI=1S/C24H34N6O.ClH/c1-3-4-14-31-23-12-10-20(11-13-23)15-19(2)17-30-18-22(28-29-30)9-7-5-6-8-21-16-26-24(25)27-21;/h10-13,15-16,18H,3-9,14,17H2,1-2H3,(H3,25,26,27);1H/b19-15+
• InChIKey: JBCWOSVCLLVKHC-QTCZRQAZSA-N
• XLogP: 5.24
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.04
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[(E)-3-(4-butoxyphenyl)-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine;hydrochloride?

The IUPAC name of 5-[5-[1-[(E)-3-(4-butoxyphenyl)-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine;hydrochloride (CID 53359797) is 5-[5-[1-[(E)-3-(4-butoxyphenyl)-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine;hydrochloride.

What is the SMILES notation for 5-[5-[1-[(E)-3-(4-butoxyphenyl)-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine;hydrochloride?

The canonical SMILES for 5-[5-[1-[(E)-3-(4-butoxyphenyl)-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine;hydrochloride is CCCCOc1ccc(/C=C(\C)Cn2cc(CCCCCc3cnc(N)[nH]3)nn2)cc1.Cl.

What is the InChIKey of 5-[5-[1-[(E)-3-(4-butoxyphenyl)-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine;hydrochloride?

The InChIKey is JBCWOSVCLLVKHC-QTCZRQAZSA-N. The full InChI is InChI=1S/C24H34N6O.ClH/c1-3-4-14-31-23-12-10-20(11-13-23)15-19(2)17-30-18-22(28-29-30)9-7-5-6-8-21-16-26-24(25)27-21;/h10-13,15-16,18H,3-9,14,17H2,1-2H3,(H3,25,26,27);1H/b19-15+;.

What are the key properties of 5-[5-[1-[(E)-3-(4-butoxyphenyl)-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine;hydrochloride?

5-[5-[1-[(E)-3-(4-butoxyphenyl)-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine;hydrochloride has a molecular weight of 459.04 g/mol, XLogP of 5.24, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[1-[(E)-3-(4-butoxyphenyl)-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine;hydrochloride is sourced from PubChem (CID 53359797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).