4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one

C26H23N3O3S — CID 2564476

About 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one

4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one (PubChem CID 2564476) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one.

Molecular Properties

• Compound Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
• PubChem CID: 2564476
• Molecular Formula: C26H23N3O3S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.15
• IUPAC Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
• SMILES: O=C(CCCSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C26H23N3O3S/c30-22(20-8-3-1-4-9-20)12-7-15-33-26-28-27-25(21-10-5-2-6-11-21)29(26)17-19-13-14-23-24(16-19)32-18-31-23/h1-6,8-11,13-14,16H,7,12,15,17-18H2
• InChIKey: JUBZUQQTLOITKA-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?

The IUPAC name of 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one (CID 2564476) is 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one.

What is the SMILES notation for 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?

The canonical SMILES for 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one is O=C(CCCSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)c1ccccc1.

What is the InChIKey of 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?

The InChIKey is JUBZUQQTLOITKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c30-22(20-8-3-1-4-9-20)12-7-15-33-26-28-27-25(21-10-5-2-6-11-21)29(26)17-19-13-14-23-24(16-19)32-18-31-23/h1-6,8-11,13-14,16H,7,12,15,17-18H2.

What are the key properties of 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?

4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one has a molecular weight of 457.56 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one is sourced from PubChem (CID 2564476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).