[2-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-5-bromophenyl] benzoate

C25H24BrN9O4 — CID 45053988

About [2-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-5-bromophenyl] benzoate

[2-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-5-bromophenyl] benzoate (PubChem CID 45053988) has the molecular formula C25H24BrN9O4 and a molecular weight of 594.43 g/mol. Its IUPAC name is [2-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-5-bromophenyl] benzoate.

Molecular Properties

• Compound Name: [2-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-5-bromophenyl] benzoate
• PubChem CID: 45053988
• Molecular Formula: C25H24BrN9O4
• Molecular Weight: 594.43 g/mol
• Exact Mass: 593.11
• IUPAC Name: [2-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-5-bromophenyl] benzoate
• SMILES: Nc1nonc1-n1nnc(CN2CCCCC2)c1C(=O)N/N=C/c1ccc(Br)cc1OC(=O)c1ccccc1
• InChI: InChI=1S/C25H24BrN9O4/c26-18-10-9-17(20(13-18)38-25(37)16-7-3-1-4-8-16)14-28-30-24(36)21-19(15-34-11-5-2-6-12-34)29-33-35(21)23-22(27)31-39-32-23/h1,3-4,7-10,13-14H,2,5-6,11-12,15H2,(H2,27,31)(H,30,36)/b28-14+
• InChIKey: DMECFCLWVREWII-CCVNUDIWSA-N
• XLogP: 2.96
• TPSA: 166.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.43
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-5-bromophenyl] benzoate?

The IUPAC name of [2-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-5-bromophenyl] benzoate (CID 45053988) is [2-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-5-bromophenyl] benzoate.

What is the SMILES notation for [2-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-5-bromophenyl] benzoate?

The canonical SMILES for [2-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-5-bromophenyl] benzoate is Nc1nonc1-n1nnc(CN2CCCCC2)c1C(=O)N/N=C/c1ccc(Br)cc1OC(=O)c1ccccc1.

What is the InChIKey of [2-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-5-bromophenyl] benzoate?

The InChIKey is DMECFCLWVREWII-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H24BrN9O4/c26-18-10-9-17(20(13-18)38-25(37)16-7-3-1-4-8-16)14-28-30-24(36)21-19(15-34-11-5-2-6-12-34)29-33-35(21)23-22(27)31-39-32-23/h1,3-4,7-10,13-14H,2,5-6,11-12,15H2,(H2,27,31)(H,30,36)/b28-14+.

What are the key properties of [2-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-5-bromophenyl] benzoate?

[2-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-5-bromophenyl] benzoate has a molecular weight of 594.43 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-5-bromophenyl] benzoate is sourced from PubChem (CID 45053988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).