[4-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate

C27H24ClN5O5S — CID 6863367

About [4-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate

[4-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 6863367) has the molecular formula C27H24ClN5O5S and a molecular weight of 566.04 g/mol. Its IUPAC name is [4-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
• PubChem CID: 6863367
• Molecular Formula: C27H24ClN5O5S
• Molecular Weight: 566.04 g/mol
• Exact Mass: 565.12
• IUPAC Name: [4-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
• SMILES: COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc(OC)c1OC(C)=O
• InChI: InChI=1S/C27H24ClN5O5S/c1-17(34)38-25-22(36-2)13-18(14-23(25)37-3)15-29-30-24(35)16-39-27-32-31-26(19-7-5-4-6-8-19)33(27)21-11-9-20(28)10-12-21/h4-15H,16H2,1-3H3,(H,30,35)/b29-15+
• InChIKey: DQXQOGWDWFFKQQ-WKULSOCRSA-N
• XLogP: 4.77
• TPSA: 116.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.04
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [4-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?

The IUPAC name of [4-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate (CID 6863367) is [4-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate.

What is the SMILES notation for [4-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?

The canonical SMILES for [4-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate is COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc(OC)c1OC(C)=O.

What is the InChIKey of [4-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?

The InChIKey is DQXQOGWDWFFKQQ-WKULSOCRSA-N. The full InChI is InChI=1S/C27H24ClN5O5S/c1-17(34)38-25-22(36-2)13-18(14-23(25)37-3)15-29-30-24(35)16-39-27-32-31-26(19-7-5-4-6-8-19)33(27)21-11-9-20(28)10-12-21/h4-15H,16H2,1-3H3,(H,30,35)/b29-15+.

What are the key properties of [4-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?

[4-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 566.04 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 6863367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).