4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid

C26H23N5O5S — CID 6879124

About 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6879124) has the molecular formula C26H23N5O5S and a molecular weight of 517.57 g/mol. Its IUPAC name is 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
• PubChem CID: 6879124
• Molecular Formula: C26H23N5O5S
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.14
• IUPAC Name: 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
• SMILES: COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(=O)O)cc3)n2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C26H23N5O5S/c1-35-21-11-7-18(8-12-21)24-29-30-26(31(24)20-9-13-22(36-2)14-10-20)37-16-23(32)28-27-15-17-3-5-19(6-4-17)25(33)34/h3-15H,16H2,1-2H3,(H,28,32)(H,33,34)/b27-15+
• InChIKey: DNCCCHUVZIVGBN-JFLMPSFJSA-N
• XLogP: 3.89
• TPSA: 127.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?

The IUPAC name of 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (CID 6879124) is 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.

What is the SMILES notation for 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?

The canonical SMILES for 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(=O)O)cc3)n2-c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?

The InChIKey is DNCCCHUVZIVGBN-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H23N5O5S/c1-35-21-11-7-18(8-12-21)24-29-30-26(31(24)20-9-13-22(36-2)14-10-20)37-16-23(32)28-27-15-17-3-5-19(6-4-17)25(33)34/h3-15H,16H2,1-2H3,(H,28,32)(H,33,34)/b27-15+.

What are the key properties of 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?

4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 517.57 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6879124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).