3-(4-aminophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one

C14H17N5O2 — CID 64583536

IUPAC3-(4-aminophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
SMILESNc1ccc(OCCC(=O)N2CCn3cnnc3C2)cc1
InChIInChI=1S/C14H17N5O2/c15-11-1-3-12(4-2-11)21-8-5-14(20)18-6-7-19-10-16-17-13(19)9-18/h1-4,10H,5-9,15H2
InChIKeyCAXXRTKMHBFQBW-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.67
Rot. Bonds4

About 3-(4-aminophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one

3-(4-aminophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one (PubChem CID 64583536) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-(4-aminophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-aminophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
PubChem CID64583536
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name3-(4-aminophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
SMILESNc1ccc(OCCC(=O)N2CCn3cnnc3C2)cc1
InChIInChI=1S/C14H17N5O2/c15-11-1-3-12(4-2-11)21-8-5-14(20)18-6-7-19-10-16-17-13(19)9-18/h1-4,10H,5-9,15H2
InChIKeyCAXXRTKMHBFQBW-UHFFFAOYSA-N
XLogP0.67
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The IUPAC name of 3-(4-aminophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one (CID 64583536) is 3-(4-aminophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one.
What is the SMILES notation for 3-(4-aminophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The canonical SMILES for 3-(4-aminophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one is Nc1ccc(OCCC(=O)N2CCn3cnnc3C2)cc1.
What is the InChIKey of 3-(4-aminophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The InChIKey is CAXXRTKMHBFQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c15-11-1-3-12(4-2-11)21-8-5-14(20)18-6-7-19-10-16-17-13(19)9-18/h1-4,10H,5-9,15H2.
What are the key properties of 3-(4-aminophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
3-(4-aminophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one has a molecular weight of 287.32 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one is sourced from PubChem (CID 64583536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).