3-(1,3-benzodioxol-5-yl)-5,6-diphenyl-1,2,4-triazine

C22H15N3O2 — CID 6409334

IUPAC3-(1,3-benzodioxol-5-yl)-5,6-diphenyl-1,2,4-triazine
SMILESc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)nc2-c2ccccc2)cc1
InChIInChI=1S/C22H15N3O2/c1-3-7-15(8-4-1)20-21(16-9-5-2-6-10-16)24-25-22(23-20)17-11-12-18-19(13-17)27-14-26-18/h1-13H,14H2
InChIKeyFOVHEFCDILHZIT-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.60
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-5,6-diphenyl-1,2,4-triazine

3-(1,3-benzodioxol-5-yl)-5,6-diphenyl-1,2,4-triazine (PubChem CID 6409334) has the molecular formula C22H15N3O2 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5,6-diphenyl-1,2,4-triazine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5,6-diphenyl-1,2,4-triazine
PubChem CID6409334
Molecular FormulaC22H15N3O2
Molecular Weight353.38 g/mol
Exact Mass353.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-5,6-diphenyl-1,2,4-triazine
SMILESc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)nc2-c2ccccc2)cc1
InChIInChI=1S/C22H15N3O2/c1-3-7-15(8-4-1)20-21(16-9-5-2-6-10-16)24-25-22(23-20)17-11-12-18-19(13-17)27-14-26-18/h1-13H,14H2
InChIKeyFOVHEFCDILHZIT-UHFFFAOYSA-N
XLogP4.60
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5,6-diphenyl-1,2,4-triazine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5,6-diphenyl-1,2,4-triazine (CID 6409334) is 3-(1,3-benzodioxol-5-yl)-5,6-diphenyl-1,2,4-triazine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5,6-diphenyl-1,2,4-triazine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5,6-diphenyl-1,2,4-triazine is c1ccc(-c2nnc(-c3ccc4c(c3)OCO4)nc2-c2ccccc2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5,6-diphenyl-1,2,4-triazine?
The InChIKey is FOVHEFCDILHZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2/c1-3-7-15(8-4-1)20-21(16-9-5-2-6-10-16)24-25-22(23-20)17-11-12-18-19(13-17)27-14-26-18/h1-13H,14H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5,6-diphenyl-1,2,4-triazine?
3-(1,3-benzodioxol-5-yl)-5,6-diphenyl-1,2,4-triazine has a molecular weight of 353.38 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5,6-diphenyl-1,2,4-triazine is sourced from PubChem (CID 6409334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).