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

C23H25N5O5S — CID 6878221

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

[4-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 6878221) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is [4-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
• PubChem CID: 6878221
• Molecular Formula: C23H25N5O5S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.16
• IUPAC Name: [4-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
• SMILES: CCn1c(SCC(=O)N/N=C/c2ccc(OC(C)=O)c(OC)c2)nnc1-c1ccc(OC)cc1
• InChI: InChI=1S/C23H25N5O5S/c1-5-28-22(17-7-9-18(31-3)10-8-17)26-27-23(28)34-14-21(30)25-24-13-16-6-11-19(33-15(2)29)20(12-16)32-4/h6-13H,5,14H2,1-4H3,(H,25,30)/b24-13+
• InChIKey: TUMAPANTSIMMHO-ZMOGYAJESA-N
• XLogP: 3.15
• TPSA: 116.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	3.15
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-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?

The IUPAC name of [4-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate (CID 6878221) is [4-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate.

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

The canonical SMILES for [4-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate is CCn1c(SCC(=O)N/N=C/c2ccc(OC(C)=O)c(OC)c2)nnc1-c1ccc(OC)cc1.

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

The InChIKey is TUMAPANTSIMMHO-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-5-28-22(17-7-9-18(31-3)10-8-17)26-27-23(28)34-14-21(30)25-24-13-16-6-11-19(33-15(2)29)20(12-16)32-4/h6-13H,5,14H2,1-4H3,(H,25,30)/b24-13+.

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

[4-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate has a molecular weight of 483.55 g/mol, XLogP of 3.15, 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-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 6878221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).