3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole

C28H29N3O3S — CID 4837625

About 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole

3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 4837625) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
• PubChem CID: 4837625
• Molecular Formula: C28H29N3O3S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.19
• IUPAC Name: 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
• SMILES: C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCCOc1ccc(OCC)cc1
• InChI: InChI=1S/C28H29N3O3S/c1-3-18-31-27(21-34-26-13-9-8-12-25(26)22-10-6-5-7-11-22)29-30-28(31)35-20-19-33-24-16-14-23(15-17-24)32-4-2/h3,5-17H,1,4,18-21H2,2H3
• InChIKey: ISBIAXXOBORLMQ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 58.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?

The IUPAC name of 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (CID 4837625) is 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.

What is the SMILES notation for 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?

The canonical SMILES for 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCCOc1ccc(OCC)cc1.

What is the InChIKey of 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?

The InChIKey is ISBIAXXOBORLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-3-18-31-27(21-34-26-13-9-8-12-25(26)22-10-6-5-7-11-22)29-30-28(31)35-20-19-33-24-16-14-23(15-17-24)32-4-2/h3,5-17H,1,4,18-21H2,2H3.

What are the key properties of 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?

3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 487.63 g/mol, XLogP of 6.28, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 4837625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).