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

C27H24ClN5O5S — CID 4506683

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

[4-[[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 4506683) has the molecular formula C27H24ClN5O5S and a molecular weight of 566.04 g/mol. Its IUPAC name is [4-[[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
• PubChem CID: 4506683
• Molecular Formula: C27H24ClN5O5S
• Molecular Weight: 566.04 g/mol
• Exact Mass: 565.12
• IUPAC Name: [4-[[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
• SMILES: COc1ccc(-c2nnc(SCC(=O)NN=Cc3ccc(OC(C)=O)c(OC)c3)n2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H24ClN5O5S/c1-17(34)38-23-13-4-18(14-24(23)37-3)15-29-30-25(35)16-39-27-32-31-26(19-5-11-22(36-2)12-6-19)33(27)21-9-7-20(28)8-10-21/h4-15H,16H2,1-3H3,(H,30,35)
• InChIKey: ODRGJZFLAVGACK-UHFFFAOYSA-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-[[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?

The IUPAC name of [4-[[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate (CID 4506683) is [4-[[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate.

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

The canonical SMILES for [4-[[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate is COc1ccc(-c2nnc(SCC(=O)NN=Cc3ccc(OC(C)=O)c(OC)c3)n2-c2ccc(Cl)cc2)cc1.

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

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

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

[4-[[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 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-[[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 4506683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).