[(E)-but-1-enyl]benzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C19H24N4O — CID 167462269

IUPAC[(E)-but-1-enyl]benzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCC/C=C/c1ccccc1.CCCc1cc(=O)[nH]c2nnc(C)n12
InChIInChI=1S/C10H12.C9H12N4O/c1-2-3-7-10-8-5-4-6-9-10;1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9/h3-9H,2H2,1H3;5H,3-4H2,1-2H3,(H,10,12,14)/b7-3+;
InChIKeyQFMISEPNUTYECL-CDQVLDCRSA-N
MW324.43 g/mol
LogP3.79
Rot. Bonds4

About [(E)-but-1-enyl]benzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

[(E)-but-1-enyl]benzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 167462269) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is [(E)-but-1-enyl]benzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name[(E)-but-1-enyl]benzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID167462269
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name[(E)-but-1-enyl]benzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCC/C=C/c1ccccc1.CCCc1cc(=O)[nH]c2nnc(C)n12
InChIInChI=1S/C10H12.C9H12N4O/c1-2-3-7-10-8-5-4-6-9-10;1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9/h3-9H,2H2,1H3;5H,3-4H2,1-2H3,(H,10,12,14)/b7-3+;
InChIKeyQFMISEPNUTYECL-CDQVLDCRSA-N
XLogP3.79
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-1-enyl]benzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of [(E)-but-1-enyl]benzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 167462269) is [(E)-but-1-enyl]benzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for [(E)-but-1-enyl]benzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for [(E)-but-1-enyl]benzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CC/C=C/c1ccccc1.CCCc1cc(=O)[nH]c2nnc(C)n12.
What is the InChIKey of [(E)-but-1-enyl]benzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is QFMISEPNUTYECL-CDQVLDCRSA-N. The full InChI is InChI=1S/C10H12.C9H12N4O/c1-2-3-7-10-8-5-4-6-9-10;1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9/h3-9H,2H2,1H3;5H,3-4H2,1-2H3,(H,10,12,14)/b7-3+;.
What are the key properties of [(E)-but-1-enyl]benzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
[(E)-but-1-enyl]benzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 324.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-1-enyl]benzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 167462269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).