2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide

C20H21ClN5O2S+ — CID 3998789

About 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide

2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide (PubChem CID 3998789) has the molecular formula C20H21ClN5O2S+ and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide
• PubChem CID: 3998789
• Molecular Formula: C20H21ClN5O2S+
• Molecular Weight: 430.94 g/mol
• Exact Mass: 430.11
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide
• SMILES: CC[n+]1c(SCC(=O)NN=C(C)c2cccc(O)c2)n[nH]c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C20H20ClN5O2S/c1-3-26-19(14-7-9-16(21)10-8-14)24-25-20(26)29-12-18(28)23-22-13(2)15-5-4-6-17(27)11-15/h4-11H,3,12H2,1-2H3,(H2,23,27,28)/p+1
• InChIKey: GFPFLIQPKDGGAL-UHFFFAOYSA-O
• XLogP: 3.38
• TPSA: 94.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide (CID 3998789) is 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide?

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide is CC[n+]1c(SCC(=O)NN=C(C)c2cccc(O)c2)n[nH]c1-c1ccc(Cl)cc1.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide?

The InChIKey is GFPFLIQPKDGGAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20ClN5O2S/c1-3-26-19(14-7-9-16(21)10-8-14)24-25-20(26)29-12-18(28)23-22-13(2)15-5-4-6-17(27)11-15/h4-11H,3,12H2,1-2H3,(H2,23,27,28)/p+1.

What are the key properties of 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide?

2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide has a molecular weight of 430.94 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 3998789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).