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

C22H20N4O2S — CID 7813861

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

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole (PubChem CID 7813861) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
• PubChem CID: 7813861
• Molecular Formula: C22H20N4O2S
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.13
• IUPAC Name: 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
• SMILES: C=CCn1c(SCc2ncc(-c3ccccc3)o2)nnc1-c1ccc(OC)cc1
• InChI: InChI=1S/C22H20N4O2S/c1-3-13-26-21(17-9-11-18(27-2)12-10-17)24-25-22(26)29-15-20-23-14-19(28-20)16-7-5-4-6-8-16/h3-12,14H,1,13,15H2,2H3
• InChIKey: QMJNIMPTBOIPBG-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 65.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.50
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole?

The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole (CID 7813861) is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole.

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

The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole is C=CCn1c(SCc2ncc(-c3ccccc3)o2)nnc1-c1ccc(OC)cc1.

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

The InChIKey is QMJNIMPTBOIPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-3-13-26-21(17-9-11-18(27-2)12-10-17)24-25-22(26)29-15-20-23-14-19(28-20)16-7-5-4-6-8-16/h3-12,14H,1,13,15H2,2H3.

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

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole has a molecular weight of 404.50 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole is sourced from PubChem (CID 7813861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).