1-[2-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone

C24H23N3O4S — CID 112782619

About 1-[2-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone

1-[2-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone (PubChem CID 112782619) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-[2-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
• PubChem CID: 112782619
• Molecular Formula: C24H23N3O4S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.14
• IUPAC Name: 1-[2-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
• SMILES: COc1ccc(-c2nnc(SCCOc3ccccc3C(C)=O)n2Cc2ccco2)cc1
• InChI: InChI=1S/C24H23N3O4S/c1-17(28)21-7-3-4-8-22(21)31-14-15-32-24-26-25-23(18-9-11-19(29-2)12-10-18)27(24)16-20-6-5-13-30-20/h3-13H,14-16H2,1-2H3
• InChIKey: PMMTZJHPTCJZDW-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 79.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?

The IUPAC name of 1-[2-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone (CID 112782619) is 1-[2-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone.

What is the SMILES notation for 1-[2-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?

The canonical SMILES for 1-[2-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone is COc1ccc(-c2nnc(SCCOc3ccccc3C(C)=O)n2Cc2ccco2)cc1.

What is the InChIKey of 1-[2-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?

The InChIKey is PMMTZJHPTCJZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-17(28)21-7-3-4-8-22(21)31-14-15-32-24-26-25-23(18-9-11-19(29-2)12-10-18)27(24)16-20-6-5-13-30-20/h3-13H,14-16H2,1-2H3.

What are the key properties of 1-[2-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?

1-[2-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone has a molecular weight of 449.53 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 112782619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).