2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide

C23H20ClN5O2S2 — CID 6866111

About 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide (PubChem CID 6866111) has the molecular formula C23H20ClN5O2S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide
• PubChem CID: 6866111
• Molecular Formula: C23H20ClN5O2S2
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.07
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C)s3)n2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C23H20ClN5O2S2/c1-15-3-12-20(33-15)13-25-26-21(30)14-32-23-28-27-22(16-4-10-19(31-2)11-5-16)29(23)18-8-6-17(24)7-9-18/h3-13H,14H2,1-2H3,(H,26,30)/b25-13+
• InChIKey: OMBGPCHEZJBPOV-DHRITJCHSA-N
• XLogP: 5.21
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	5.21
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide (CID 6866111) is 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide is COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C)s3)n2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide?

The InChIKey is OMBGPCHEZJBPOV-DHRITJCHSA-N. The full InChI is InChI=1S/C23H20ClN5O2S2/c1-15-3-12-20(33-15)13-25-26-21(30)14-32-23-28-27-22(16-4-10-19(31-2)11-5-16)29(23)18-8-6-17(24)7-9-18/h3-13H,14H2,1-2H3,(H,26,30)/b25-13+.

What are the key properties of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide?

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide has a molecular weight of 498.03 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 6866111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).