methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate

C20H16N6O2S — CID 1402874

About methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate

methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate (PubChem CID 1402874) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
• PubChem CID: 1402874
• Molecular Formula: C20H16N6O2S
• Molecular Weight: 404.46 g/mol
• Exact Mass: 404.11
• IUPAC Name: methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
• SMILES: COC(=O)c1ccc(C=Nn2c(-c3cc(-c4ccccc4)n[nH]3)n[nH]c2=S)cc1
• InChI: InChI=1S/C20H16N6O2S/c1-28-19(27)15-9-7-13(8-10-15)12-21-26-18(24-25-20(26)29)17-11-16(22-23-17)14-5-3-2-4-6-14/h2-12H,1H3,(H,22,23)(H,25,29)
• InChIKey: WEPOQPXJMXUXIW-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 100.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.46
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate?

The IUPAC name of methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate (CID 1402874) is methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate.

What is the SMILES notation for methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate?

The canonical SMILES for methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate is COC(=O)c1ccc(C=Nn2c(-c3cc(-c4ccccc4)n[nH]3)n[nH]c2=S)cc1.

What is the InChIKey of methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate?

The InChIKey is WEPOQPXJMXUXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c1-28-19(27)15-9-7-13(8-10-15)12-21-26-18(24-25-20(26)29)17-11-16(22-23-17)14-5-3-2-4-6-14/h2-12H,1H3,(H,22,23)(H,25,29).

What are the key properties of methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate?

methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate has a molecular weight of 404.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate is sourced from PubChem (CID 1402874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).