8-butyl-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C9H12N4O — CID 68675531

IUPAC8-butyl-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCCCCc1nccn2c(=O)[nH]nc12
InChIInChI=1S/C9H12N4O/c1-2-3-4-7-8-11-12-9(14)13(8)6-5-10-7/h5-6H,2-4H2,1H3,(H,12,14)
InChIKeyMKGROLYPUVTZGS-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.76
Rot. Bonds3

About 8-butyl-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

8-butyl-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 68675531) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 8-butyl-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name8-butyl-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID68675531
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name8-butyl-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCCCCc1nccn2c(=O)[nH]nc12
InChIInChI=1S/C9H12N4O/c1-2-3-4-7-8-11-12-9(14)13(8)6-5-10-7/h5-6H,2-4H2,1H3,(H,12,14)
InChIKeyMKGROLYPUVTZGS-UHFFFAOYSA-N
XLogP0.76
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 8-butyl-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 68675531) is 8-butyl-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 8-butyl-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 8-butyl-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CCCCc1nccn2c(=O)[nH]nc12.
What is the InChIKey of 8-butyl-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is MKGROLYPUVTZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-2-3-4-7-8-11-12-9(14)13(8)6-5-10-7/h5-6H,2-4H2,1H3,(H,12,14).
What are the key properties of 8-butyl-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
8-butyl-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 192.22 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 68675531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).