1-(2,4-dihydroxyphenyl)-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C26H23N3O4S — CID 2423173

About 1-(2,4-dihydroxyphenyl)-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,4-dihydroxyphenyl)-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2423173) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(2,4-dihydroxyphenyl)-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 2423173
• Molecular Formula: C26H23N3O4S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.14
• IUPAC Name: 1-(2,4-dihydroxyphenyl)-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1ccc(O)cc1O
• InChI: InChI=1S/C26H23N3O4S/c1-2-14-29-25(16-33-24-11-7-6-10-20(24)18-8-4-3-5-9-18)27-28-26(29)34-17-23(32)21-13-12-19(30)15-22(21)31/h2-13,15,30-31H,1,14,16-17H2
• InChIKey: UDQVNYVYZXRVOK-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 97.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
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 1-(2,4-dihydroxyphenyl)-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(2,4-dihydroxyphenyl)-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2423173) is 1-(2,4-dihydroxyphenyl)-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(2,4-dihydroxyphenyl)-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1ccc(O)cc1O.

What is the InChIKey of 1-(2,4-dihydroxyphenyl)-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is UDQVNYVYZXRVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-2-14-29-25(16-33-24-11-7-6-10-20(24)18-8-4-3-5-9-18)27-28-26(29)34-17-23(32)21-13-12-19(30)15-22(21)31/h2-13,15,30-31H,1,14,16-17H2.

What are the key properties of 1-(2,4-dihydroxyphenyl)-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(2,4-dihydroxyphenyl)-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 473.55 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dihydroxyphenyl)-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2423173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).