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

C21H21ClN6O4S — CID 46826795

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

2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 46826795) has the molecular formula C21H21ClN6O4S and a molecular weight of 488.96 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
• PubChem CID: 46826795
• Molecular Formula: C21H21ClN6O4S
• Molecular Weight: 488.96 g/mol
• Exact Mass: 488.10
• IUPAC Name: 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
• SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1
• InChI: InChI=1S/C21H21ClN6O4S/c1-32-18-12-16(28(30)31)7-8-17(18)23-19(29)13-33-21-25-24-20(26-9-2-3-10-26)27(21)15-6-4-5-14(22)11-15/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,23,29)
• InChIKey: ZIOGHBRLSFHDRP-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 115.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.96
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide (CID 46826795) is 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1.

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

The InChIKey is ZIOGHBRLSFHDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O4S/c1-32-18-12-16(28(30)31)7-8-17(18)23-19(29)13-33-21-25-24-20(26-9-2-3-10-26)27(21)15-6-4-5-14(22)11-15/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,23,29).

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

2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 488.96 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 46826795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).