[4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C31H25N5O3S — CID 4069164

About [4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 4069164) has the molecular formula C31H25N5O3S and a molecular weight of 547.64 g/mol. Its IUPAC name is [4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
• PubChem CID: 4069164
• Molecular Formula: C31H25N5O3S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.17
• IUPAC Name: [4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccc(C=NNC(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C31H25N5O3S/c1-22-12-16-25(17-13-22)30(38)39-27-18-14-23(15-19-27)20-32-33-28(37)21-40-31-35-34-29(24-8-4-2-5-9-24)36(31)26-10-6-3-7-11-26/h2-20H,21H2,1H3,(H,33,37)
• InChIKey: XWIUJBYMXAQKIJ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 98.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?

The IUPAC name of [4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 4069164) is [4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

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

The canonical SMILES for [4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C=NNC(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)cc2)cc1.

What is the InChIKey of [4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?

The InChIKey is XWIUJBYMXAQKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O3S/c1-22-12-16-25(17-13-22)30(38)39-27-18-14-23(15-19-27)20-32-33-28(37)21-40-31-35-34-29(24-8-4-2-5-9-24)36(31)26-10-6-3-7-11-26/h2-20H,21H2,1H3,(H,33,37).

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

[4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 547.64 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 4069164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).