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

C21H21Cl3N4OS — CID 42748680

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

2-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide (PubChem CID 42748680) has the molecular formula C21H21Cl3N4OS and a molecular weight of 483.85 g/mol. Its IUPAC name is 2-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
• PubChem CID: 42748680
• Molecular Formula: C21H21Cl3N4OS
• Molecular Weight: 483.85 g/mol
• Exact Mass: 482.05
• IUPAC Name: 2-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
• SMILES: Cc1cccc(CSc2nnc(C(C)NC(=O)C(C)Cl)n2-c2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C21H21Cl3N4OS/c1-12-5-4-6-15(9-12)11-30-21-27-26-19(14(3)25-20(29)13(2)22)28(21)18-8-7-16(23)10-17(18)24/h4-10,13-14H,11H2,1-3H3,(H,25,29)
• InChIKey: DYQDQEUASZLCAX-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.85
LogP ≤ 5	5.98
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 2-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide?

The IUPAC name of 2-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide (CID 42748680) is 2-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide.

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

The canonical SMILES for 2-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide is Cc1cccc(CSc2nnc(C(C)NC(=O)C(C)Cl)n2-c2ccc(Cl)cc2Cl)c1.

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

The InChIKey is DYQDQEUASZLCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N4OS/c1-12-5-4-6-15(9-12)11-30-21-27-26-19(14(3)25-20(29)13(2)22)28(21)18-8-7-16(23)10-17(18)24/h4-10,13-14H,11H2,1-3H3,(H,25,29).

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

2-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide has a molecular weight of 483.85 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide is sourced from PubChem (CID 42748680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).