1,3-diethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C19H26N4O — CID 167462293

IUPAC1,3-diethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(C)n12.CCc1cccc(CC)c1
InChIInChI=1S/C10H14.C9H12N4O/c1-3-9-6-5-7-10(4-2)8-9;1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9/h5-8H,3-4H2,1-2H3;5H,3-4H2,1-2H3,(H,10,12,14)
InChIKeyHFAHEMVAEPZFPW-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.49
Rot. Bonds4

About 1,3-diethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

1,3-diethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 167462293) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 1,3-diethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name1,3-diethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID167462293
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name1,3-diethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(C)n12.CCc1cccc(CC)c1
InChIInChI=1S/C10H14.C9H12N4O/c1-3-9-6-5-7-10(4-2)8-9;1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9/h5-8H,3-4H2,1-2H3;5H,3-4H2,1-2H3,(H,10,12,14)
InChIKeyHFAHEMVAEPZFPW-UHFFFAOYSA-N
XLogP3.49
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 1,3-diethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 167462293) is 1,3-diethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 1,3-diethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 1,3-diethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCCc1cc(=O)[nH]c2nnc(C)n12.CCc1cccc(CC)c1.
What is the InChIKey of 1,3-diethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is HFAHEMVAEPZFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C9H12N4O/c1-3-9-6-5-7-10(4-2)8-9;1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9/h5-8H,3-4H2,1-2H3;5H,3-4H2,1-2H3,(H,10,12,14).
What are the key properties of 1,3-diethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
1,3-diethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 326.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 167462293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).