4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole

C20H22N4OS — CID 47022285

About 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole

4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole (PubChem CID 47022285) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole.

Molecular Properties

• Compound Name: 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
• PubChem CID: 47022285
• Molecular Formula: C20H22N4OS
• Molecular Weight: 366.49 g/mol
• Exact Mass: 366.15
• IUPAC Name: 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
• SMILES: C=CCn1c(SCc2coc(-c3ccc(C)cc3C)n2)nnc1C1CC1
• InChI: InChI=1S/C20H22N4OS/c1-4-9-24-18(15-6-7-15)22-23-20(24)26-12-16-11-25-19(21-16)17-8-5-13(2)10-14(17)3/h4-5,8,10-11,15H,1,6-7,9,12H2,2-3H3
• InChIKey: IQWMXRITMOMOMW-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.49
LogP ≤ 5	4.91
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 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole?

The IUPAC name of 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole (CID 47022285) is 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole.

What is the SMILES notation for 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole?

The canonical SMILES for 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole is C=CCn1c(SCc2coc(-c3ccc(C)cc3C)n2)nnc1C1CC1.

What is the InChIKey of 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole?

The InChIKey is IQWMXRITMOMOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-4-9-24-18(15-6-7-15)22-23-20(24)26-12-16-11-25-19(21-16)17-8-5-13(2)10-14(17)3/h4-5,8,10-11,15H,1,6-7,9,12H2,2-3H3.

What are the key properties of 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole?

4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole has a molecular weight of 366.49 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole is sourced from PubChem (CID 47022285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).