2-(2,3-dihydro-1,4-benzodioxin-3-yl)-7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C20H16N4O3 — CID 121240715

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-yl)-7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2ccnc3nc(C4COc5ccccc5O4)nn23)cc1
InChIInChI=1S/C20H16N4O3/c1-25-14-8-6-13(7-9-14)15-10-11-21-20-22-19(23-24(15)20)18-12-26-16-4-2-3-5-17(16)27-18/h2-11,18H,12H2,1H3
InChIKeyZWYCYQVSNCOXQC-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.31
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 121240715) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID121240715
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2ccnc3nc(C4COc5ccccc5O4)nn23)cc1
InChIInChI=1S/C20H16N4O3/c1-25-14-8-6-13(7-9-14)15-10-11-21-20-22-19(23-24(15)20)18-12-26-16-4-2-3-5-17(16)27-18/h2-11,18H,12H2,1H3
InChIKeyZWYCYQVSNCOXQC-UHFFFAOYSA-N
XLogP3.31
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 121240715) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(-c2ccnc3nc(C4COc5ccccc5O4)nn23)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZWYCYQVSNCOXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-25-14-8-6-13(7-9-14)15-10-11-21-20-22-19(23-24(15)20)18-12-26-16-4-2-3-5-17(16)27-18/h2-11,18H,12H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 360.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 121240715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).