1-[3-(1,3-benzodioxol-5-yl)-2,4-diphenyl-3H-1,2,4-triazol-5-yl]ethanone

C23H19N3O3 — CID 3658423

IUPAC1-[3-(1,3-benzodioxol-5-yl)-2,4-diphenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2ccc3c(c2)OCO3)N1c1ccccc1
InChIInChI=1S/C23H19N3O3/c1-16(27)22-24-26(19-10-6-3-7-11-19)23(25(22)18-8-4-2-5-9-18)17-12-13-20-21(14-17)29-15-28-20/h2-14,23H,15H2,1H3
InChIKeyLOHIOSJEJYGYGJ-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.34
Rot. Bonds4

About 1-[3-(1,3-benzodioxol-5-yl)-2,4-diphenyl-3H-1,2,4-triazol-5-yl]ethanone

1-[3-(1,3-benzodioxol-5-yl)-2,4-diphenyl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 3658423) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-2,4-diphenyl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-2,4-diphenyl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID3658423
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-2,4-diphenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2ccc3c(c2)OCO3)N1c1ccccc1
InChIInChI=1S/C23H19N3O3/c1-16(27)22-24-26(19-10-6-3-7-11-19)23(25(22)18-8-4-2-5-9-18)17-12-13-20-21(14-17)29-15-28-20/h2-14,23H,15H2,1H3
InChIKeyLOHIOSJEJYGYGJ-UHFFFAOYSA-N
XLogP4.34
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-2,4-diphenyl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-2,4-diphenyl-3H-1,2,4-triazol-5-yl]ethanone (CID 3658423) is 1-[3-(1,3-benzodioxol-5-yl)-2,4-diphenyl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-2,4-diphenyl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-2,4-diphenyl-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccccc2)C(c2ccc3c(c2)OCO3)N1c1ccccc1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-2,4-diphenyl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is LOHIOSJEJYGYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-16(27)22-24-26(19-10-6-3-7-11-19)23(25(22)18-8-4-2-5-9-18)17-12-13-20-21(14-17)29-15-28-20/h2-14,23H,15H2,1H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-2,4-diphenyl-3H-1,2,4-triazol-5-yl]ethanone?
1-[3-(1,3-benzodioxol-5-yl)-2,4-diphenyl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 385.42 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-2,4-diphenyl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 3658423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).