1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C19H19N3O4S — CID 159234722

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 159234722) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
• PubChem CID: 159234722
• Molecular Formula: C19H19N3O4S
• Molecular Weight: 385.45 g/mol
• Exact Mass: 385.11
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
• SMILES: CCn1c(SCC(=O)Cc2ccc3c(c2)OCCO3)nnc1-c1ccco1
• InChI: InChI=1S/C19H19N3O4S/c1-2-22-18(16-4-3-7-24-16)20-21-19(22)27-12-14(23)10-13-5-6-15-17(11-13)26-9-8-25-15/h3-7,11H,2,8-10,12H2,1H3
• InChIKey: KTIFLNKOXWCMCX-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 79.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.45
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 159234722) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CCn1c(SCC(=O)Cc2ccc3c(c2)OCCO3)nnc1-c1ccco1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The InChIKey is KTIFLNKOXWCMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-2-22-18(16-4-3-7-24-16)20-21-19(22)27-12-14(23)10-13-5-6-15-17(11-13)26-9-8-25-15/h3-7,11H,2,8-10,12H2,1H3.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 385.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 159234722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).