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

C21H21Cl3N4OS — CID 5219087

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

2,2-dichloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 5219087) has the molecular formula C21H21Cl3N4OS and a molecular weight of 483.85 g/mol. Its IUPAC name is 2,2-dichloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
• PubChem CID: 5219087
• Molecular Formula: C21H21Cl3N4OS
• Molecular Weight: 483.85 g/mol
• Exact Mass: 482.05
• IUPAC Name: 2,2-dichloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
• SMILES: Cc1ccccc1CSc1nnc(C(C)NC(=O)C(Cl)Cl)n1-c1cc(Cl)ccc1C
• InChI: InChI=1S/C21H21Cl3N4OS/c1-12-6-4-5-7-15(12)11-30-21-27-26-19(14(3)25-20(29)18(23)24)28(21)17-10-16(22)9-8-13(17)2/h4-10,14,18H,11H2,1-3H3,(H,25,29)
• InChIKey: WIUAAYDEEIECCD-UHFFFAOYSA-N
• XLogP: 5.81
• 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	5.81
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 2,2-dichloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide?

The IUPAC name of 2,2-dichloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide (CID 5219087) is 2,2-dichloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide.

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

The canonical SMILES for 2,2-dichloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide is Cc1ccccc1CSc1nnc(C(C)NC(=O)C(Cl)Cl)n1-c1cc(Cl)ccc1C.

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

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

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

2,2-dichloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 483.85 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 5219087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).