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

C27H25N5O5S — CID 6866691

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

methyl 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 6866691) has the molecular formula C27H25N5O5S and a molecular weight of 531.59 g/mol. Its IUPAC name is methyl 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
• PubChem CID: 6866691
• Molecular Formula: C27H25N5O5S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.16
• IUPAC Name: methyl 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C27H25N5O5S/c1-35-22-12-8-19(9-13-22)25-30-31-27(32(25)21-10-14-23(36-2)15-11-21)38-17-24(33)29-28-16-18-4-6-20(7-5-18)26(34)37-3/h4-16H,17H2,1-3H3,(H,29,33)/b28-16+
• InChIKey: FOSNKCFZLSVWHQ-LQKURTRISA-N
• XLogP: 3.98
• TPSA: 116.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	3.98
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'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate (CID 6866691) is methyl 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate.

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

The canonical SMILES for methyl 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(OC)cc2)cc1.

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

The InChIKey is FOSNKCFZLSVWHQ-LQKURTRISA-N. The full InChI is InChI=1S/C27H25N5O5S/c1-35-22-12-8-19(9-13-22)25-30-31-27(32(25)21-10-14-23(36-2)15-11-21)38-17-24(33)29-28-16-18-4-6-20(7-5-18)26(34)37-3/h4-16H,17H2,1-3H3,(H,29,33)/b28-16+.

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

methyl 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 531.59 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 6866691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).