5-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C9H12N4O — CID 18996564

IUPAC5-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C9H12N4O/c1-2-3-4-7-5-8(14)13-9(12-7)10-6-11-13/h5-6H,2-4H2,1H3,(H,10,11,12)
InChIKeyAWSBUPZHHVAQGZ-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.76
Rot. Bonds3

About 5-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 18996564) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 5-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID18996564
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name5-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C9H12N4O/c1-2-3-4-7-5-8(14)13-9(12-7)10-6-11-13/h5-6H,2-4H2,1H3,(H,10,11,12)
InChIKeyAWSBUPZHHVAQGZ-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 5-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 18996564) is 5-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of 5-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is AWSBUPZHHVAQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-2-3-4-7-5-8(14)13-9(12-7)10-6-11-13/h5-6H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 5-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-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 5-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 18996564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).