2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide

C20H18ClN5O3S — CID 40918816

About 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide

2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 40918816) has the molecular formula C20H18ClN5O3S and a molecular weight of 443.92 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
• PubChem CID: 40918816
• Molecular Formula: C20H18ClN5O3S
• Molecular Weight: 443.92 g/mol
• Exact Mass: 443.08
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C20H18ClN5O3S/c1-3-10-25-19(14-5-7-15(21)8-6-14)23-24-20(25)30-12-18(27)22-16-9-4-13(2)11-17(16)26(28)29/h3-9,11H,1,10,12H2,2H3,(H,22,27)
• InChIKey: LJKQMKHKLOOQLA-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.92
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide (CID 40918816) is 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1.

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

The InChIKey is LJKQMKHKLOOQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S/c1-3-10-25-19(14-5-7-15(21)8-6-14)23-24-20(25)30-12-18(27)22-16-9-4-13(2)11-17(16)26(28)29/h3-9,11H,1,10,12H2,2H3,(H,22,27).

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

2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 443.92 g/mol, XLogP of 4.73, 8 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-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 40918816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).