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

C22H30N4O2 — CID 167462299

IUPACethylbenzene;2-methylbut-1-en-1-one;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCC(C)=C=O.CCCc1cc(=O)[nH]c2nnc(C)n12.CCc1ccccc1
InChIInChI=1S/C9H12N4O.C8H10.C5H8O/c1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9;1-2-8-6-4-3-5-7-8;1-3-5(2)4-6/h5H,3-4H2,1-2H3,(H,10,12,14);3-7H,2H2,1H3;3H2,1-2H3
InChIKeyHIPMJLODFHQHQF-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.10
Rot. Bonds4

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

ethylbenzene;2-methylbut-1-en-1-one;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 167462299) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is ethylbenzene;2-methylbut-1-en-1-one;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Nameethylbenzene;2-methylbut-1-en-1-one;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID167462299
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Nameethylbenzene;2-methylbut-1-en-1-one;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCC(C)=C=O.CCCc1cc(=O)[nH]c2nnc(C)n12.CCc1ccccc1
InChIInChI=1S/C9H12N4O.C8H10.C5H8O/c1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9;1-2-8-6-4-3-5-7-8;1-3-5(2)4-6/h5H,3-4H2,1-2H3,(H,10,12,14);3-7H,2H2,1H3;3H2,1-2H3
InChIKeyHIPMJLODFHQHQF-UHFFFAOYSA-N
XLogP4.10
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethylbenzene;2-methylbut-1-en-1-one;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of ethylbenzene;2-methylbut-1-en-1-one;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 167462299) is ethylbenzene;2-methylbut-1-en-1-one;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for ethylbenzene;2-methylbut-1-en-1-one;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for ethylbenzene;2-methylbut-1-en-1-one;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCC(C)=C=O.CCCc1cc(=O)[nH]c2nnc(C)n12.CCc1ccccc1.
What is the InChIKey of ethylbenzene;2-methylbut-1-en-1-one;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is HIPMJLODFHQHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O.C8H10.C5H8O/c1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9;1-2-8-6-4-3-5-7-8;1-3-5(2)4-6/h5H,3-4H2,1-2H3,(H,10,12,14);3-7H,2H2,1H3;3H2,1-2H3.
What are the key properties of ethylbenzene;2-methylbut-1-en-1-one;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
ethylbenzene;2-methylbut-1-en-1-one;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 382.51 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;2-methylbut-1-en-1-one;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 167462299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).