4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole

C24H23ClN4OS2 — CID 21164201

About 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole

4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole (PubChem CID 21164201) has the molecular formula C24H23ClN4OS2 and a molecular weight of 483.06 g/mol. Its IUPAC name is 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
• PubChem CID: 21164201
• Molecular Formula: C24H23ClN4OS2
• Molecular Weight: 483.06 g/mol
• Exact Mass: 482.10
• IUPAC Name: 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
• SMILES: C=CCn1c(COc2cc(C)ccc2Cl)nnc1SCc1csc(-c2cccc(C)c2)n1
• InChI: InChI=1S/C24H23ClN4OS2/c1-4-10-29-22(13-30-21-12-17(3)8-9-20(21)25)27-28-24(29)32-15-19-14-31-23(26-19)18-7-5-6-16(2)11-18/h4-9,11-12,14H,1,10,13,15H2,2-3H3
• InChIKey: WQNQMRNDFQRUSZ-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 52.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.06
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole?

The IUPAC name of 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole (CID 21164201) is 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole.

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

The canonical SMILES for 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole is C=CCn1c(COc2cc(C)ccc2Cl)nnc1SCc1csc(-c2cccc(C)c2)n1.

What is the InChIKey of 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole?

The InChIKey is WQNQMRNDFQRUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4OS2/c1-4-10-29-22(13-30-21-12-17(3)8-9-20(21)25)27-28-24(29)32-15-19-14-31-23(26-19)18-7-5-6-16(2)11-18/h4-9,11-12,14H,1,10,13,15H2,2-3H3.

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

4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole has a molecular weight of 483.06 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 21164201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).