3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide

C24H28Cl2N4OS — CID 42746191

About 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide

3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide (PubChem CID 42746191) has the molecular formula C24H28Cl2N4OS and a molecular weight of 491.49 g/mol. Its IUPAC name is 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide
• PubChem CID: 42746191
• Molecular Formula: C24H28Cl2N4OS
• Molecular Weight: 491.49 g/mol
• Exact Mass: 490.14
• IUPAC Name: 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide
• SMILES: Cc1cccc(CSc2nnc(C(C)NC(=O)C(C)(C)CCl)n2-c2cc(Cl)ccc2C)c1
• InChI: InChI=1S/C24H28Cl2N4OS/c1-15-7-6-8-18(11-15)13-32-23-29-28-21(17(3)27-22(31)24(4,5)14-25)30(23)20-12-19(26)10-9-16(20)2/h6-12,17H,13-14H2,1-5H3,(H,27,31)
• InChIKey: JCVBHFUJBTVNJG-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide?

The IUPAC name of 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide (CID 42746191) is 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide.

What is the SMILES notation for 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide?

The canonical SMILES for 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide is Cc1cccc(CSc2nnc(C(C)NC(=O)C(C)(C)CCl)n2-c2cc(Cl)ccc2C)c1.

What is the InChIKey of 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide?

The InChIKey is JCVBHFUJBTVNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4OS/c1-15-7-6-8-18(11-15)13-32-23-29-28-21(17(3)27-22(31)24(4,5)14-25)30(23)20-12-19(26)10-9-16(20)2/h6-12,17H,13-14H2,1-5H3,(H,27,31).

What are the key properties of 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide?

3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide has a molecular weight of 491.49 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 42746191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).