2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide

C26H27Cl2N5OS2 — CID 3972421

About 2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide

2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide (PubChem CID 3972421) has the molecular formula C26H27Cl2N5OS2 and a molecular weight of 560.58 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide
• PubChem CID: 3972421
• Molecular Formula: C26H27Cl2N5OS2
• Molecular Weight: 560.58 g/mol
• Exact Mass: 559.10
• IUPAC Name: 2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide
• SMILES: CCCCCCNC(=O)c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2cc(Cl)ccc2C)n1
• InChI: InChI=1S/C26H27Cl2N5OS2/c1-3-4-5-8-13-29-25(34)21-15-35-23(30-21)16-36-26-32-31-24(19-9-6-7-10-20(19)28)33(26)22-14-18(27)12-11-17(22)2/h6-7,9-12,14-15H,3-5,8,13,16H2,1-2H3,(H,29,34)
• InChIKey: IAIOCWOCFOPPEO-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide (CID 3972421) is 2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide is CCCCCCNC(=O)c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2cc(Cl)ccc2C)n1.

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

The InChIKey is IAIOCWOCFOPPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5OS2/c1-3-4-5-8-13-29-25(34)21-15-35-23(30-21)16-36-26-32-31-24(19-9-6-7-10-20(19)28)33(26)22-14-18(27)12-11-17(22)2/h6-7,9-12,14-15H,3-5,8,13,16H2,1-2H3,(H,29,34).

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

2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide has a molecular weight of 560.58 g/mol, XLogP of 7.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3972421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).