4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]triazole

C20H22N4O3 — CID 56701998

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]triazole

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]triazole (PubChem CID 56701998) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]triazole.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]triazole
• PubChem CID: 56701998
• Molecular Formula: C20H22N4O3
• Molecular Weight: 366.42 g/mol
• Exact Mass: 366.17
• IUPAC Name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]triazole
• SMILES: c1coc(C(Cn2cc(-c3ccc4c(c3)OCCO4)nn2)N2CCCC2)c1
• InChI: InChI=1S/C20H22N4O3/c1-2-8-23(7-1)17(18-4-3-9-25-18)14-24-13-16(21-22-24)15-5-6-19-20(12-15)27-11-10-26-19/h3-6,9,12-13,17H,1-2,7-8,10-11,14H2
• InChIKey: FLGNBCZGCQANED-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 65.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.42
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]triazole?

The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]triazole (CID 56701998) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]triazole.

What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]triazole?

The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]triazole is c1coc(C(Cn2cc(-c3ccc4c(c3)OCCO4)nn2)N2CCCC2)c1.

What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]triazole?

The InChIKey is FLGNBCZGCQANED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-2-8-23(7-1)17(18-4-3-9-25-18)14-24-13-16(21-22-24)15-5-6-19-20(12-15)27-11-10-26-19/h3-6,9,12-13,17H,1-2,7-8,10-11,14H2.

What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]triazole?

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]triazole has a molecular weight of 366.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]triazole is sourced from PubChem (CID 56701998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).