3-benzyl-5-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C26H29N5O2S — CID 43075391

About 3-benzyl-5-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

3-benzyl-5-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 43075391) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 3-benzyl-5-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-benzyl-5-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
• PubChem CID: 43075391
• Molecular Formula: C26H29N5O2S
• Molecular Weight: 475.62 g/mol
• Exact Mass: 475.20
• IUPAC Name: 3-benzyl-5-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
• SMILES: C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCc1nc(Cc2ccccc2)no1
• InChI: InChI=1S/C26H29N5O2S/c1-5-13-31-24(16-32-22-14-19(4)11-12-21(22)18(2)3)28-29-26(31)34-17-25-27-23(30-33-25)15-20-9-7-6-8-10-20/h5-12,14,18H,1,13,15-17H2,2-4H3
• InChIKey: PEFWOKPHEXYURZ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 78.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The IUPAC name of 3-benzyl-5-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 43075391) is 3-benzyl-5-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-benzyl-5-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The canonical SMILES for 3-benzyl-5-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCc1nc(Cc2ccccc2)no1.

What is the InChIKey of 3-benzyl-5-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The InChIKey is PEFWOKPHEXYURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-5-13-31-24(16-32-22-14-19(4)11-12-21(22)18(2)3)28-29-26(31)34-17-25-27-23(30-33-25)15-20-9-7-6-8-10-20/h5-12,14,18H,1,13,15-17H2,2-4H3.

What are the key properties of 3-benzyl-5-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

3-benzyl-5-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 475.62 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 43075391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).