2-[3-[(4-chloroanilino)methyl]-4-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,6-dimethylphenyl)acetamide

C25H23Cl2N5OS — CID 4752512

About 2-[3-[(4-chloroanilino)methyl]-4-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[3-[(4-chloroanilino)methyl]-4-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 4752512) has the molecular formula C25H23Cl2N5OS and a molecular weight of 512.47 g/mol. Its IUPAC name is 2-[3-[(4-chloroanilino)methyl]-4-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-chloroanilino)methyl]-4-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
• PubChem CID: 4752512
• Molecular Formula: C25H23Cl2N5OS
• Molecular Weight: 512.47 g/mol
• Exact Mass: 511.10
• IUPAC Name: 2-[3-[(4-chloroanilino)methyl]-4-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
• SMILES: Cc1cccc(C)c1NC(=O)Cn1nc(CNc2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=S
• InChI: InChI=1S/C25H23Cl2N5OS/c1-16-4-3-5-17(2)24(16)29-23(33)15-31-25(34)32(21-12-8-19(27)9-13-21)22(30-31)14-28-20-10-6-18(26)7-11-20/h3-13,28H,14-15H2,1-2H3,(H,29,33)
• InChIKey: PFMJFPQZNIYECO-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 63.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.47
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloroanilino)methyl]-4-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,6-dimethylphenyl)acetamide?

The IUPAC name of 2-[3-[(4-chloroanilino)methyl]-4-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 4752512) is 2-[3-[(4-chloroanilino)methyl]-4-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,6-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[3-[(4-chloroanilino)methyl]-4-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,6-dimethylphenyl)acetamide?

The canonical SMILES for 2-[3-[(4-chloroanilino)methyl]-4-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)Cn1nc(CNc2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=S.

What is the InChIKey of 2-[3-[(4-chloroanilino)methyl]-4-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,6-dimethylphenyl)acetamide?

The InChIKey is PFMJFPQZNIYECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5OS/c1-16-4-3-5-17(2)24(16)29-23(33)15-31-25(34)32(21-12-8-19(27)9-13-21)22(30-31)14-28-20-10-6-18(26)7-11-20/h3-13,28H,14-15H2,1-2H3,(H,29,33).

What are the key properties of 2-[3-[(4-chloroanilino)methyl]-4-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,6-dimethylphenyl)acetamide?

2-[3-[(4-chloroanilino)methyl]-4-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 512.47 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-chloroanilino)methyl]-4-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 4752512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).