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

C25H26N4OS2 — CID 19636427

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

4-[[5-[1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole (PubChem CID 19636427) has the molecular formula C25H26N4OS2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 4-[[5-[1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[[5-[1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
• PubChem CID: 19636427
• Molecular Formula: C25H26N4OS2
• Molecular Weight: 462.64 g/mol
• Exact Mass: 462.15
• IUPAC Name: 4-[[5-[1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
• SMILES: C=CCn1c(SCc2csc(-c3cccc(C)c3)n2)nnc1C(C)Oc1cccc(C)c1
• InChI: InChI=1S/C25H26N4OS2/c1-5-12-29-23(19(4)30-22-11-7-9-18(3)14-22)27-28-25(29)32-16-21-15-31-24(26-21)20-10-6-8-17(2)13-20/h5-11,13-15,19H,1,12,16H2,2-4H3
• InChIKey: HWIPCBNFYKGVKT-UHFFFAOYSA-N
• XLogP: 6.64
• 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	462.64
LogP ≤ 5	6.64
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-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole?

The IUPAC name of 4-[[5-[1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole (CID 19636427) is 4-[[5-[1-(3-methylphenoxy)ethyl]-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-[1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole?

The canonical SMILES for 4-[[5-[1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole is C=CCn1c(SCc2csc(-c3cccc(C)c3)n2)nnc1C(C)Oc1cccc(C)c1.

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

The InChIKey is HWIPCBNFYKGVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS2/c1-5-12-29-23(19(4)30-22-11-7-9-18(3)14-22)27-28-25(29)32-16-21-15-31-24(26-21)20-10-6-8-17(2)13-20/h5-11,13-15,19H,1,12,16H2,2-4H3.

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

4-[[5-[1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole has a molecular weight of 462.64 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 19636427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).