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

C24H24N4O2S2 — CID 19640384

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

4-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (PubChem CID 19640384) has the molecular formula C24H24N4O2S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is 4-[[5-[1-(4-methoxyphenoxy)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-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
• PubChem CID: 19640384
• Molecular Formula: C24H24N4O2S2
• Molecular Weight: 464.62 g/mol
• Exact Mass: 464.13
• IUPAC Name: 4-[[5-[1-(4-methoxyphenoxy)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(OC)cc1
• InChI: InChI=1S/C24H24N4O2S2/c1-4-14-28-22(17(2)30-21-12-10-20(29-3)11-13-21)26-27-24(28)32-16-19-15-31-23(25-19)18-8-6-5-7-9-18/h4-13,15,17H,1,14,16H2,2-3H3
• InChIKey: AJLDAXKCPQSCFE-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 62.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.62
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-methoxyphenoxy)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-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (CID 19640384) is 4-[[5-[1-(4-methoxyphenoxy)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-methoxyphenoxy)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-methoxyphenoxy)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(OC)cc1.

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

The InChIKey is AJLDAXKCPQSCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S2/c1-4-14-28-22(17(2)30-21-12-10-20(29-3)11-13-21)26-27-24(28)32-16-19-15-31-23(25-19)18-8-6-5-7-9-18/h4-13,15,17H,1,14,16H2,2-3H3.

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

4-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole has a molecular weight of 464.62 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 19640384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).