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

C27H25N5O4S — CID 1385153

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

methyl 4-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 1385153) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is methyl 4-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
• PubChem CID: 1385153
• Molecular Formula: C27H25N5O4S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.16
• IUPAC Name: methyl 4-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(C=NNC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C27H25N5O4S/c1-18-4-12-22(13-5-18)32-25(20-10-14-23(35-2)15-11-20)30-31-27(32)37-17-24(33)29-28-16-19-6-8-21(9-7-19)26(34)36-3/h4-16H,17H2,1-3H3,(H,29,33)
• InChIKey: UIIGSMBLQHTBGA-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 107.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of methyl 4-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate (CID 1385153) is methyl 4-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate.

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

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

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

The InChIKey is UIIGSMBLQHTBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4S/c1-18-4-12-22(13-5-18)32-25(20-10-14-23(35-2)15-11-20)30-31-27(32)37-17-24(33)29-28-16-19-6-8-21(9-7-19)26(34)36-3/h4-16H,17H2,1-3H3,(H,29,33).

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

methyl 4-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 515.60 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 1385153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).