2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide

C20H20ClN5O2S — CID 3424454

About 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide (PubChem CID 3424454) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide
• PubChem CID: 3424454
• Molecular Formula: C20H20ClN5O2S
• Molecular Weight: 429.93 g/mol
• Exact Mass: 429.10
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide
• SMILES: COc1ccc(C(C)=NNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)cc1
• InChI: InChI=1S/C20H20ClN5O2S/c1-13(14-6-10-17(28-3)11-7-14)22-23-18(27)12-29-20-25-24-19(26(20)2)15-4-8-16(21)9-5-15/h4-11H,12H2,1-3H3,(H,23,27)
• InChIKey: CFRXJMHJPAFYSG-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.93
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide (CID 3424454) is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide is COc1ccc(C(C)=NNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)cc1.

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

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

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

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide has a molecular weight of 429.93 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 3424454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).