2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide

C19H17ClFN5O4S — CID 4797877

About 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide

2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide (PubChem CID 4797877) has the molecular formula C19H17ClFN5O4S and a molecular weight of 465.89 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide
• PubChem CID: 4797877
• Molecular Formula: C19H17ClFN5O4S
• Molecular Weight: 465.89 g/mol
• Exact Mass: 465.07
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide
• SMILES: COCCn1c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C19H17ClFN5O4S/c1-30-9-8-25-18(12-2-4-13(20)5-3-12)23-24-19(25)31-11-17(27)22-15-7-6-14(21)10-16(15)26(28)29/h2-7,10H,8-9,11H2,1H3,(H,22,27)
• InChIKey: CSIYVHCAGYJUEJ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.89
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide (CID 4797877) is 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide is COCCn1c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1.

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

The InChIKey is CSIYVHCAGYJUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O4S/c1-30-9-8-25-18(12-2-4-13(20)5-3-12)23-24-19(25)31-11-17(27)22-15-7-6-14(21)10-16(15)26(28)29/h2-7,10H,8-9,11H2,1H3,(H,22,27).

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

2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide has a molecular weight of 465.89 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide is sourced from PubChem (CID 4797877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).