3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C22H25N3O2S — CID 19640297

About 3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19640297) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
• PubChem CID: 19640297
• Molecular Formula: C22H25N3O2S
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.17
• IUPAC Name: 3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
• SMILES: C=CCn1c(SCc2cccc(C)c2)nnc1C(C)Oc1ccc(OC)cc1
• InChI: InChI=1S/C22H25N3O2S/c1-5-13-25-21(17(3)27-20-11-9-19(26-4)10-12-20)23-24-22(25)28-15-18-8-6-7-16(2)14-18/h5-12,14,17H,1,13,15H2,2-4H3
• InChIKey: QNICPDQRGPLDBF-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 49.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

The IUPAC name of 3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 19640297) is 3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

What is the SMILES notation for 3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

The canonical SMILES for 3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cccc(C)c2)nnc1C(C)Oc1ccc(OC)cc1.

What is the InChIKey of 3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

The InChIKey is QNICPDQRGPLDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-5-13-25-21(17(3)27-20-11-9-19(26-4)10-12-20)23-24-22(25)28-15-18-8-6-7-16(2)14-18/h5-12,14,17H,1,13,15H2,2-4H3.

What are the key properties of 3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 395.53 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19640297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).