3-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

C19H23N3O2S — CID 3461408

About 3-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

3-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3461408) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 3461408
• Molecular Formula: C19H23N3O2S
• Molecular Weight: 357.48 g/mol
• Exact Mass: 357.15
• IUPAC Name: 3-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
• SMILES: Cc1ccc(C)c(OCc2ccc(-c3n[nH]c(=S)n3CC(C)C)o2)c1
• InChI: InChI=1S/C19H23N3O2S/c1-12(2)10-22-18(20-21-19(22)25)16-8-7-15(24-16)11-23-17-9-13(3)5-6-14(17)4/h5-9,12H,10-11H2,1-4H3,(H,21,25)
• InChIKey: GZAAZBXOPBGHHY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 55.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	357.48
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 3461408) is 3-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(C)c(OCc2ccc(-c3n[nH]c(=S)n3CC(C)C)o2)c1.

What is the InChIKey of 3-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?

The InChIKey is GZAAZBXOPBGHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-12(2)10-22-18(20-21-19(22)25)16-8-7-15(24-16)11-23-17-9-13(3)5-6-14(17)4/h5-9,12H,10-11H2,1-4H3,(H,21,25).

What are the key properties of 3-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?

3-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 357.48 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3461408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).