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

C25H20ClN5O4S — CID 6886075

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

2-[(E)-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6886075) has the molecular formula C25H20ClN5O4S and a molecular weight of 521.99 g/mol. Its IUPAC name is 2-[(E)-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(E)-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
• PubChem CID: 6886075
• Molecular Formula: C25H20ClN5O4S
• Molecular Weight: 521.99 g/mol
• Exact Mass: 521.09
• IUPAC Name: 2-[(E)-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
• SMILES: COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C25H20ClN5O4S/c1-35-20-12-6-16(7-13-20)23-29-30-25(31(23)19-10-8-18(26)9-11-19)36-15-22(32)28-27-14-17-4-2-3-5-21(17)24(33)34/h2-14H,15H2,1H3,(H,28,32)(H,33,34)/b27-14+
• InChIKey: PWJKWONXUFKKMP-MZJWZYIUSA-N
• XLogP: 4.54
• TPSA: 118.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.99
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[(E)-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (CID 6886075) is 2-[(E)-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.

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

The canonical SMILES for 2-[(E)-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccc(Cl)cc2)cc1.

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

The InChIKey is PWJKWONXUFKKMP-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H20ClN5O4S/c1-35-20-12-6-16(7-13-20)23-29-30-25(31(23)19-10-8-18(26)9-11-19)36-15-22(32)28-27-14-17-4-2-3-5-21(17)24(33)34/h2-14H,15H2,1H3,(H,28,32)(H,33,34)/b27-14+.

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

2-[(E)-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 521.99 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6886075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).