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

C24H18Cl3N5O4S — CID 4847360

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

2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide (PubChem CID 4847360) has the molecular formula C24H18Cl3N5O4S and a molecular weight of 578.87 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide
• PubChem CID: 4847360
• Molecular Formula: C24H18Cl3N5O4S
• Molecular Weight: 578.87 g/mol
• Exact Mass: 577.01
• IUPAC Name: 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide
• SMILES: COc1ccc(Cl)cc1-n1c(SC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nnc1-c1cccc(Cl)c1
• InChI: InChI=1S/C24H18Cl3N5O4S/c1-13(23(33)28-19-8-7-17(32(34)35)12-18(19)27)37-24-30-29-22(14-4-3-5-15(25)10-14)31(24)20-11-16(26)6-9-21(20)36-2/h3-13H,1-2H3,(H,28,33)
• InChIKey: VEPUCPAZHRATPS-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.87
LogP ≤ 5	6.93
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-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide?

The IUPAC name of 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide (CID 4847360) is 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide.

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

The canonical SMILES for 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide is COc1ccc(Cl)cc1-n1c(SC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nnc1-c1cccc(Cl)c1.

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

The InChIKey is VEPUCPAZHRATPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3N5O4S/c1-13(23(33)28-19-8-7-17(32(34)35)12-18(19)27)37-24-30-29-22(14-4-3-5-15(25)10-14)31(24)20-11-16(26)6-9-21(20)36-2/h3-13H,1-2H3,(H,28,33).

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

2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide has a molecular weight of 578.87 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide is sourced from PubChem (CID 4847360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).