2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide

C19H17ClN6O4S — CID 46574453

About 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide

2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide (PubChem CID 46574453) has the molecular formula C19H17ClN6O4S and a molecular weight of 460.90 g/mol. Its IUPAC name is 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
• PubChem CID: 46574453
• Molecular Formula: C19H17ClN6O4S
• Molecular Weight: 460.90 g/mol
• Exact Mass: 460.07
• IUPAC Name: 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
• SMILES: CC(=O)Nc1cccc(-n2cnnc2SC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1
• InChI: InChI=1S/C19H17ClN6O4S/c1-11(18(28)23-17-9-15(26(29)30)6-7-16(17)20)31-19-24-21-10-25(19)14-5-3-4-13(8-14)22-12(2)27/h3-11H,1-2H3,(H,22,27)(H,23,28)
• InChIKey: XIJHPSOGBGBUFV-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.90
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
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-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide?

The IUPAC name of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide (CID 46574453) is 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide.

What is the SMILES notation for 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide?

The canonical SMILES for 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide is CC(=O)Nc1cccc(-n2cnnc2SC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1.

What is the InChIKey of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide?

The InChIKey is XIJHPSOGBGBUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O4S/c1-11(18(28)23-17-9-15(26(29)30)6-7-16(17)20)31-19-24-21-10-25(19)14-5-3-4-13(8-14)22-12(2)27/h3-11H,1-2H3,(H,22,27)(H,23,28).

What are the key properties of 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide?

2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide has a molecular weight of 460.90 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide is sourced from PubChem (CID 46574453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).