2-[2-(2-aminophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C13H13N5O2 — CID 66271314

IUPAC2-[2-(2-aminophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESNc1ccccc1OCCn1nc2cnccn2c1=O
InChIInChI=1S/C13H13N5O2/c14-10-3-1-2-4-11(10)20-8-7-18-13(19)17-6-5-15-9-12(17)16-18/h1-6,9H,7-8,14H2
InChIKeyROMITYCPSZXXDI-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.55
Rot. Bonds4

About 2-[2-(2-aminophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-[2-(2-aminophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66271314) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-[2-(2-aminophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[2-(2-aminophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66271314
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name2-[2-(2-aminophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESNc1ccccc1OCCn1nc2cnccn2c1=O
InChIInChI=1S/C13H13N5O2/c14-10-3-1-2-4-11(10)20-8-7-18-13(19)17-6-5-15-9-12(17)16-18/h1-6,9H,7-8,14H2
InChIKeyROMITYCPSZXXDI-UHFFFAOYSA-N
XLogP0.55
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[2-(2-aminophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66271314) is 2-[2-(2-aminophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[2-(2-aminophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[2-(2-aminophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Nc1ccccc1OCCn1nc2cnccn2c1=O.
What is the InChIKey of 2-[2-(2-aminophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is ROMITYCPSZXXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c14-10-3-1-2-4-11(10)20-8-7-18-13(19)17-6-5-15-9-12(17)16-18/h1-6,9H,7-8,14H2.
What are the key properties of 2-[2-(2-aminophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[2-(2-aminophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 271.28 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminophenoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66271314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).