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

C30H22ClN5O3S — CID 4055873

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

[4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate (PubChem CID 4055873) has the molecular formula C30H22ClN5O3S and a molecular weight of 568.06 g/mol. Its IUPAC name is [4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
• PubChem CID: 4055873
• Molecular Formula: C30H22ClN5O3S
• Molecular Weight: 568.06 g/mol
• Exact Mass: 567.11
• IUPAC Name: [4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
• SMILES: O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NN=Cc1ccc(OC(=O)c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C30H22ClN5O3S/c31-24-11-7-10-23(18-24)29(38)39-26-16-14-21(15-17-26)19-32-33-27(37)20-40-30-35-34-28(22-8-3-1-4-9-22)36(30)25-12-5-2-6-13-25/h1-19H,20H2,(H,33,37)
• InChIKey: YINYVEJZVJSWNK-UHFFFAOYSA-N
• XLogP: 6.05
• 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	568.06
LogP ≤ 5	6.05
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] 3-chlorobenzoate?

The IUPAC name of [4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate (CID 4055873) is [4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate.

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

The canonical SMILES for [4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NN=Cc1ccc(OC(=O)c2cccc(Cl)c2)cc1.

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

The InChIKey is YINYVEJZVJSWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN5O3S/c31-24-11-7-10-23(18-24)29(38)39-26-16-14-21(15-17-26)19-32-33-27(37)20-40-30-35-34-28(22-8-3-1-4-9-22)36(30)25-12-5-2-6-13-25/h1-19H,20H2,(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] 3-chlorobenzoate?

[4-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate has a molecular weight of 568.06 g/mol, XLogP of 6.05, 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] 3-chlorobenzoate is sourced from PubChem (CID 4055873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).