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

C24H23Cl2N5OS2 — CID 3428568

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

2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide (PubChem CID 3428568) has the molecular formula C24H23Cl2N5OS2 and a molecular weight of 532.52 g/mol. Its IUPAC name is 2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
• PubChem CID: 3428568
• Molecular Formula: C24H23Cl2N5OS2
• Molecular Weight: 532.52 g/mol
• Exact Mass: 531.07
• IUPAC Name: 2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
• SMILES: CCCCCNC(=O)c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2Cl)n1
• InChI: InChI=1S/C24H23Cl2N5OS2/c1-2-3-8-13-27-23(32)19-14-33-21(28-19)15-34-24-30-29-22(16-9-4-5-10-17(16)25)31(24)20-12-7-6-11-18(20)26/h4-7,9-12,14H,2-3,8,13,15H2,1H3,(H,27,32)
• InChIKey: RZMUKUCRTNQKBB-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	6.91
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-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide (CID 3428568) is 2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide is CCCCCNC(=O)c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2Cl)n1.

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

The InChIKey is RZMUKUCRTNQKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5OS2/c1-2-3-8-13-27-23(32)19-14-33-21(28-19)15-34-24-30-29-22(16-9-4-5-10-17(16)25)31(24)20-12-7-6-11-18(20)26/h4-7,9-12,14H,2-3,8,13,15H2,1H3,(H,27,32).

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

2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide has a molecular weight of 532.52 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3428568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).