2-[2-(propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C12H19N5O — CID 66271749

IUPAC2-[2-(propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCCCNC(CC)Cn1nc2cnccn2c1=O
InChIInChI=1S/C12H19N5O/c1-3-5-14-10(4-2)9-17-12(18)16-7-6-13-8-11(16)15-17/h6-8,10,14H,3-5,9H2,1-2H3
InChIKeyXOELLBKDQOGDJK-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.67
Rot. Bonds6

About 2-[2-(propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-[2-(propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66271749) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 2-[2-(propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[2-(propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66271749
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name2-[2-(propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCCCNC(CC)Cn1nc2cnccn2c1=O
InChIInChI=1S/C12H19N5O/c1-3-5-14-10(4-2)9-17-12(18)16-7-6-13-8-11(16)15-17/h6-8,10,14H,3-5,9H2,1-2H3
InChIKeyXOELLBKDQOGDJK-UHFFFAOYSA-N
XLogP0.67
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[2-(propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66271749) is 2-[2-(propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[2-(propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[2-(propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CCCNC(CC)Cn1nc2cnccn2c1=O.
What is the InChIKey of 2-[2-(propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is XOELLBKDQOGDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-3-5-14-10(4-2)9-17-12(18)16-7-6-13-8-11(16)15-17/h6-8,10,14H,3-5,9H2,1-2H3.
What are the key properties of 2-[2-(propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[2-(propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 249.32 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(propylamino)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66271749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).