3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine

C21H22N4O3 — CID 72904926

IUPAC3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESc1ccc(-c2nc(CC3COCCN3)n(-c3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C21H22N4O3/c1-2-4-15(5-3-1)21-23-20(12-16-14-26-9-8-22-16)25(24-21)17-6-7-18-19(13-17)28-11-10-27-18/h1-7,13,16,22H,8-12,14H2
InChIKeyVLSFNHSVXFCWLC-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.24
Rot. Bonds4

About 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine

3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine (PubChem CID 72904926) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
PubChem CID72904926
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESc1ccc(-c2nc(CC3COCCN3)n(-c3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C21H22N4O3/c1-2-4-15(5-3-1)21-23-20(12-16-14-26-9-8-22-16)25(24-21)17-6-7-18-19(13-17)28-11-10-27-18/h1-7,13,16,22H,8-12,14H2
InChIKeyVLSFNHSVXFCWLC-UHFFFAOYSA-N
XLogP2.24
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
The IUPAC name of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine (CID 72904926) is 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine.
What is the SMILES notation for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
The canonical SMILES for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine is c1ccc(-c2nc(CC3COCCN3)n(-c3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
The InChIKey is VLSFNHSVXFCWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-4-15(5-3-1)21-23-20(12-16-14-26-9-8-22-16)25(24-21)17-6-7-18-19(13-17)28-11-10-27-18/h1-7,13,16,22H,8-12,14H2.
What are the key properties of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine has a molecular weight of 378.43 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine is sourced from PubChem (CID 72904926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).