2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine

C24H26Cl2N4 — CID 124895664

About 2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine

2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine (PubChem CID 124895664) has the molecular formula C24H26Cl2N4 and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine.

Molecular Properties

• Compound Name: 2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
• PubChem CID: 124895664
• Molecular Formula: C24H26Cl2N4
• Molecular Weight: 441.41 g/mol
• Exact Mass: 440.15
• IUPAC Name: 2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
• SMILES: Clc1ccc(Cn2nc(CNCCC3=CCCCC3)c(-c3ccccc3)n2)cc1Cl
• InChI: InChI=1S/C24H26Cl2N4/c25-21-12-11-19(15-22(21)26)17-30-28-23(24(29-30)20-9-5-2-6-10-20)16-27-14-13-18-7-3-1-4-8-18/h2,5-7,9-12,15,27H,1,3-4,8,13-14,16-17H2
• InChIKey: OZYULUSWTZCRFI-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.41
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?

The IUPAC name of 2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine (CID 124895664) is 2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine.

What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?

The canonical SMILES for 2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine is Clc1ccc(Cn2nc(CNCCC3=CCCCC3)c(-c3ccccc3)n2)cc1Cl.

What is the InChIKey of 2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?

The InChIKey is OZYULUSWTZCRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4/c25-21-12-11-19(15-22(21)26)17-30-28-23(24(29-30)20-9-5-2-6-10-20)16-27-14-13-18-7-3-1-4-8-18/h2,5-7,9-12,15,27H,1,3-4,8,13-14,16-17H2.

What are the key properties of 2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?

2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine has a molecular weight of 441.41 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 124895664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).