3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-a]phthalazine

C16H10N4O2 — CID 16764572

IUPAC3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESc1ccc2c(c1)cnn1c(-c3ccc4c(c3)OCO4)nnc21
InChIInChI=1S/C16H10N4O2/c1-2-4-12-11(3-1)8-17-20-15(18-19-16(12)20)10-5-6-13-14(7-10)22-9-21-13/h1-8H,9H2
InChIKeyHMINEWYQSZKNCB-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.67
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-a]phthalazine

3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 16764572) has the molecular formula C16H10N4O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID16764572
Molecular FormulaC16H10N4O2
Molecular Weight290.28 g/mol
Exact Mass290.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESc1ccc2c(c1)cnn1c(-c3ccc4c(c3)OCO4)nnc21
InChIInChI=1S/C16H10N4O2/c1-2-4-12-11(3-1)8-17-20-15(18-19-16(12)20)10-5-6-13-14(7-10)22-9-21-13/h1-8H,9H2
InChIKeyHMINEWYQSZKNCB-UHFFFAOYSA-N
XLogP2.67
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine
CID 59695647
6-(1,3-benzodioxol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6620959
3-(1,3-benzodioxol-5-yl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42571421
3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline
CID 22503396
3-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16765985
6-(1,3-benzodioxol-5-yl)-2-(naphthalen-1-ylmethyl)pyridazin-3-one
CID 7663925
3-(1,3-benzodioxol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75527724
2-(1,3-benzodioxol-5-yl)-4-chloroquinoline
CID 58658852
2-(1,3-benzodioxol-5-yl)quinoxaline
CID 39776102
2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole
CID 134119166
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one
CID 95146466

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-a]phthalazine (CID 16764572) is 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-a]phthalazine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-a]phthalazine is c1ccc2c(c1)cnn1c(-c3ccc4c(c3)OCO4)nnc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is HMINEWYQSZKNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2/c1-2-4-12-11(3-1)8-17-20-15(18-19-16(12)20)10-5-6-13-14(7-10)22-9-21-13/h1-8H,9H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-a]phthalazine?
3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 290.28 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 16764572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).