2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

C22H19ClFN5O2S2 — CID 5211148

About 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide (PubChem CID 5211148) has the molecular formula C22H19ClFN5O2S2 and a molecular weight of 504.01 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 5211148
• Molecular Formula: C22H19ClFN5O2S2
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.07
• IUPAC Name: 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
• SMILES: COCCNC(=O)c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)n1
• InChI: InChI=1S/C22H19ClFN5O2S2/c1-31-11-10-25-21(30)17-12-32-19(26-17)13-33-22-28-27-20(14-6-2-3-7-15(14)23)29(22)18-9-5-4-8-16(18)24/h2-9,12H,10-11,13H2,1H3,(H,25,30)
• InChIKey: RQJOJYMQAQCUFU-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide (CID 5211148) is 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide is COCCNC(=O)c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)n1.

What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is RQJOJYMQAQCUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2S2/c1-31-11-10-25-21(30)17-12-32-19(26-17)13-33-22-28-27-20(14-6-2-3-7-15(14)23)29(22)18-9-5-4-8-16(18)24/h2-9,12H,10-11,13H2,1H3,(H,25,30).

What are the key properties of 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?

2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 504.01 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5211148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).