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

C13H21N5O2 — CID 66271561

IUPAC2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCCOCCCCNCCn1nc2cnccn2c1=O
InChIInChI=1S/C13H21N5O2/c1-2-20-10-4-3-5-14-7-9-18-13(19)17-8-6-15-11-12(17)16-18/h6,8,11,14H,2-5,7,9-10H2,1H3
InChIKeyOVHMTFHKXHXNTP-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.30
Rot. Bonds9

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

2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66271561) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66271561
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCCOCCCCNCCn1nc2cnccn2c1=O
InChIInChI=1S/C13H21N5O2/c1-2-20-10-4-3-5-14-7-9-18-13(19)17-8-6-15-11-12(17)16-18/h6,8,11,14H,2-5,7,9-10H2,1H3
InChIKeyOVHMTFHKXHXNTP-UHFFFAOYSA-N
XLogP0.30
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-Ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62564723
2-[2-(2-Ethoxyethylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66271136
2-[2-(Propylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66271323
2-[2-(3-Methylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66271344
2-[4-(Ethylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66271347
2-(4-Amino-3-ethoxybutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66271744
2-[2-(Propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66271749
2-[4-(Propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66271771
2-[2-(Pentan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66271989
2-[2-(3-Propan-2-yloxypropylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66271991
2-[2-(Propylamino)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66272179
2-[2-(Ethylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66272397

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66271561) is 2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CCOCCCCNCCn1nc2cnccn2c1=O.
What is the InChIKey of 2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is OVHMTFHKXHXNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-2-20-10-4-3-5-14-7-9-18-13(19)17-8-6-15-11-12(17)16-18/h6,8,11,14H,2-5,7,9-10H2,1H3.
What are the key properties of 2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 279.34 g/mol, XLogP of 0.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66271561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).