S-[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl] 3,5-dimethylbenzenecarbothioate

C24H19Cl2N3O2S — CID 2447613

About S-[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl] 3,5-dimethylbenzenecarbothioate

S-[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl] 3,5-dimethylbenzenecarbothioate (PubChem CID 2447613) has the molecular formula C24H19Cl2N3O2S and a molecular weight of 484.41 g/mol. Its IUPAC name is S-[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl] 3,5-dimethylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl] 3,5-dimethylbenzenecarbothioate
• PubChem CID: 2447613
• Molecular Formula: C24H19Cl2N3O2S
• Molecular Weight: 484.41 g/mol
• Exact Mass: 483.06
• IUPAC Name: S-[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl] 3,5-dimethylbenzenecarbothioate
• SMILES: COc1ccc(-c2nnc(SC(=O)c3cc(C)cc(C)c3)n2-c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C24H19Cl2N3O2S/c1-14-10-15(2)12-17(11-14)23(30)32-24-28-27-22(16-4-7-19(31-3)8-5-16)29(24)18-6-9-20(25)21(26)13-18/h4-13H,1-3H3
• InChIKey: OBFKYCFAGPNMGH-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 57.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.41
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl] 3,5-dimethylbenzenecarbothioate?

The IUPAC name of S-[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl] 3,5-dimethylbenzenecarbothioate (CID 2447613) is S-[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl] 3,5-dimethylbenzenecarbothioate.

What is the SMILES notation for S-[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl] 3,5-dimethylbenzenecarbothioate?

The canonical SMILES for S-[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl] 3,5-dimethylbenzenecarbothioate is COc1ccc(-c2nnc(SC(=O)c3cc(C)cc(C)c3)n2-c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of S-[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl] 3,5-dimethylbenzenecarbothioate?

The InChIKey is OBFKYCFAGPNMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O2S/c1-14-10-15(2)12-17(11-14)23(30)32-24-28-27-22(16-4-7-19(31-3)8-5-16)29(24)18-6-9-20(25)21(26)13-18/h4-13H,1-3H3.

What are the key properties of S-[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl] 3,5-dimethylbenzenecarbothioate?

S-[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl] 3,5-dimethylbenzenecarbothioate has a molecular weight of 484.41 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl] 3,5-dimethylbenzenecarbothioate is sourced from PubChem (CID 2447613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).