4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole

C23H22Cl2N4OS2 — CID 17267084

About 4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole

4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole (PubChem CID 17267084) has the molecular formula C23H22Cl2N4OS2 and a molecular weight of 505.50 g/mol. Its IUPAC name is 4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
• PubChem CID: 17267084
• Molecular Formula: C23H22Cl2N4OS2
• Molecular Weight: 505.50 g/mol
• Exact Mass: 504.06
• IUPAC Name: 4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
• SMILES: Cc1ccccc1-c1nc(CSc2nnc(CCCOc3ccc(Cl)cc3Cl)n2C)cs1
• InChI: InChI=1S/C23H22Cl2N4OS2/c1-15-6-3-4-7-18(15)22-26-17(13-31-22)14-32-23-28-27-21(29(23)2)8-5-11-30-20-10-9-16(24)12-19(20)25/h3-4,6-7,9-10,12-13H,5,8,11,14H2,1-2H3
• InChIKey: RBHDPSXWSCTRIO-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 52.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
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 4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?

The IUPAC name of 4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole (CID 17267084) is 4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole.

What is the SMILES notation for 4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?

The canonical SMILES for 4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole is Cc1ccccc1-c1nc(CSc2nnc(CCCOc3ccc(Cl)cc3Cl)n2C)cs1.

What is the InChIKey of 4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?

The InChIKey is RBHDPSXWSCTRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4OS2/c1-15-6-3-4-7-18(15)22-26-17(13-31-22)14-32-23-28-27-21(29(23)2)8-5-11-30-20-10-9-16(24)12-19(20)25/h3-4,6-7,9-10,12-13H,5,8,11,14H2,1-2H3.

What are the key properties of 4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?

4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole has a molecular weight of 505.50 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 17267084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).