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

C24H23ClN4OS2 — CID 17266431

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

4-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (PubChem CID 17266431) has the molecular formula C24H23ClN4OS2 and a molecular weight of 483.06 g/mol. Its IUPAC name is 4-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
• PubChem CID: 17266431
• Molecular Formula: C24H23ClN4OS2
• Molecular Weight: 483.06 g/mol
• Exact Mass: 482.10
• IUPAC Name: 4-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
• SMILES: C=CCn1c(SCc2csc(-c3ccccc3)n2)nnc1C(C)Oc1ccc(Cl)cc1C
• InChI: InChI=1S/C24H23ClN4OS2/c1-4-12-29-22(17(3)30-21-11-10-19(25)13-16(21)2)27-28-24(29)32-15-20-14-31-23(26-20)18-8-6-5-7-9-18/h4-11,13-14,17H,1,12,15H2,2-3H3
• InChIKey: OOSJNOPJJBAADF-UHFFFAOYSA-N
• XLogP: 6.98
• 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	6.98
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-[1-(4-chloro-2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?

The IUPAC name of 4-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (CID 17266431) is 4-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.

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

The canonical SMILES for 4-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is C=CCn1c(SCc2csc(-c3ccccc3)n2)nnc1C(C)Oc1ccc(Cl)cc1C.

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

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

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

4-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole has a molecular weight of 483.06 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 17266431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).