8-amino-6-(1,3-benzodioxol-5-yl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C18H13N5O3 — CID 155541790

IUPAC8-amino-6-(1,3-benzodioxol-5-yl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESNc1nc(-c2ccc3c(c2)OCO3)cn2c(=O)n(-c3ccccc3)nc12
InChIInChI=1S/C18H13N5O3/c19-16-17-21-23(12-4-2-1-3-5-12)18(24)22(17)9-13(20-16)11-6-7-14-15(8-11)26-10-25-14/h1-9H,10H2,(H2,19,20)
InChIKeyQBFYXESNHIORPZ-UHFFFAOYSA-N
MW347.33 g/mol
LogP1.86
Rot. Bonds2

About 8-amino-6-(1,3-benzodioxol-5-yl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one

8-amino-6-(1,3-benzodioxol-5-yl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 155541790) has the molecular formula C18H13N5O3 and a molecular weight of 347.33 g/mol. Its IUPAC name is 8-amino-6-(1,3-benzodioxol-5-yl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name8-amino-6-(1,3-benzodioxol-5-yl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID155541790
Molecular FormulaC18H13N5O3
Molecular Weight347.33 g/mol
Exact Mass347.10
IUPAC Name8-amino-6-(1,3-benzodioxol-5-yl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESNc1nc(-c2ccc3c(c2)OCO3)cn2c(=O)n(-c3ccccc3)nc12
InChIInChI=1S/C18H13N5O3/c19-16-17-21-23(12-4-2-1-3-5-12)18(24)22(17)9-13(20-16)11-6-7-14-15(8-11)26-10-25-14/h1-9H,10H2,(H2,19,20)
InChIKeyQBFYXESNHIORPZ-UHFFFAOYSA-N
XLogP1.86
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-amino-6-(1,3-benzodioxol-5-yl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 8-amino-6-(1,3-benzodioxol-5-yl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 155541790) is 8-amino-6-(1,3-benzodioxol-5-yl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 8-amino-6-(1,3-benzodioxol-5-yl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 8-amino-6-(1,3-benzodioxol-5-yl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Nc1nc(-c2ccc3c(c2)OCO3)cn2c(=O)n(-c3ccccc3)nc12.
What is the InChIKey of 8-amino-6-(1,3-benzodioxol-5-yl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is QBFYXESNHIORPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3/c19-16-17-21-23(12-4-2-1-3-5-12)18(24)22(17)9-13(20-16)11-6-7-14-15(8-11)26-10-25-14/h1-9H,10H2,(H2,19,20).
What are the key properties of 8-amino-6-(1,3-benzodioxol-5-yl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
8-amino-6-(1,3-benzodioxol-5-yl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 347.33 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-(1,3-benzodioxol-5-yl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 155541790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).