3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole

C20H22ClN3O2S — CID 112775267

About 3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole

3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole (PubChem CID 112775267) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole
• PubChem CID: 112775267
• Molecular Formula: C20H22ClN3O2S
• Molecular Weight: 403.94 g/mol
• Exact Mass: 403.11
• IUPAC Name: 3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole
• SMILES: COc1ccc(-n2c(SCCOC(C)C)nnc2-c2ccccc2Cl)cc1
• InChI: InChI=1S/C20H22ClN3O2S/c1-14(2)26-12-13-27-20-23-22-19(17-6-4-5-7-18(17)21)24(20)15-8-10-16(25-3)11-9-15/h4-11,14H,12-13H2,1-3H3
• InChIKey: KCAUYKATQCEWDH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 49.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.94
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole?

The IUPAC name of 3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole (CID 112775267) is 3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole.

What is the SMILES notation for 3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole?

The canonical SMILES for 3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole is COc1ccc(-n2c(SCCOC(C)C)nnc2-c2ccccc2Cl)cc1.

What is the InChIKey of 3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole?

The InChIKey is KCAUYKATQCEWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-14(2)26-12-13-27-20-23-22-19(17-6-4-5-7-18(17)21)24(20)15-8-10-16(25-3)11-9-15/h4-11,14H,12-13H2,1-3H3.

What are the key properties of 3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole?

3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole has a molecular weight of 403.94 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 112775267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).