1-benzyl-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide

C26H32Cl2N6O — CID 11540842

About 1-benzyl-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide

1-benzyl-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide (PubChem CID 11540842) has the molecular formula C26H32Cl2N6O and a molecular weight of 515.49 g/mol. Its IUPAC name is 1-benzyl-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide
• PubChem CID: 11540842
• Molecular Formula: C26H32Cl2N6O
• Molecular Weight: 515.49 g/mol
• Exact Mass: 514.20
• IUPAC Name: 1-benzyl-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide
• SMILES: Cc1c(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1
• InChI: InChI=1S/C26H32Cl2N6O/c1-20-25(30-31-34(20)19-21-9-4-2-5-10-21)26(35)29-13-6-3-7-14-32-15-17-33(18-16-32)23-12-8-11-22(27)24(23)28/h2,4-5,8-12H,3,6-7,13-19H2,1H3,(H,29,35)
• InChIKey: FYHDUYJHKIWKCX-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
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 1-benzyl-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide?

The IUPAC name of 1-benzyl-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide (CID 11540842) is 1-benzyl-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide.

What is the SMILES notation for 1-benzyl-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide?

The canonical SMILES for 1-benzyl-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1.

What is the InChIKey of 1-benzyl-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide?

The InChIKey is FYHDUYJHKIWKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N6O/c1-20-25(30-31-34(20)19-21-9-4-2-5-10-21)26(35)29-13-6-3-7-14-32-15-17-33(18-16-32)23-12-8-11-22(27)24(23)28/h2,4-5,8-12H,3,6-7,13-19H2,1H3,(H,29,35).

What are the key properties of 1-benzyl-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide?

1-benzyl-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide has a molecular weight of 515.49 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 11540842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).