3H-imidazo[1,2-a][1,3,5]triazin-4-one

C5H4N4O — CID 135970847

IUPAC3H-imidazo[1,2-a][1,3,5]triazin-4-one
SMILESO=c1[nH]cnc2nccn12
InChIInChI=1S/C5H4N4O/c10-5-8-3-7-4-6-1-2-9(4)5/h1-3H,(H,6,7,8,10)
InChIKeyVSGVGDSJPKKZPF-UHFFFAOYSA-N
MW136.11 g/mol
LogP-0.58
Rot. Bonds

About 3H-imidazo[1,2-a][1,3,5]triazin-4-one

3H-imidazo[1,2-a][1,3,5]triazin-4-one (PubChem CID 135970847) has the molecular formula C5H4N4O and a molecular weight of 136.11 g/mol. Its IUPAC name is 3H-imidazo[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name3H-imidazo[1,2-a][1,3,5]triazin-4-one
PubChem CID135970847
Molecular FormulaC5H4N4O
Molecular Weight136.11 g/mol
Exact Mass136.04
IUPAC Name3H-imidazo[1,2-a][1,3,5]triazin-4-one
SMILESO=c1[nH]cnc2nccn12
InChIInChI=1S/C5H4N4O/c10-5-8-3-7-4-6-1-2-9(4)5/h1-3H,(H,6,7,8,10)
InChIKeyVSGVGDSJPKKZPF-UHFFFAOYSA-N
XLogP-0.58
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.11
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-Imidazol-1-yl)ethanone
CID 17174
1,1'-Carbonyldiimidazole
CID 68263
Ethenocytosine
CID 135476780
1-(4-Imidazol-1-ylbut-2-ynyl)imidazolidin-2-one
CID 15065575
2-Aminoimidazo[1,2-a][1,3,5]triazin-4(1H)-one
CID 135600909
1,3-Bis(dimethylcarbamoyl)-imidazolium chloride
CID 3077851
Methyl 1H-imidazole-1-carboxylate
CID 580911
N-methyl-1H-imidazole-1-carboxamide
CID 12420700
1H-Imidazole-1-carboxamide, N,N-diethyl-
CID 551772
1-(Dimethylcarbamoyl)-3-methyl-1H-imidazol-3-ium chloride
CID 3053344
1H-Imidazole-1-carboxamide, N,N-dimethyl-
CID 3053352
Imidazo(1,2-a)pyrazin-8-ol
CID 13008716

Frequently Asked Questions

What is the IUPAC name of 3H-imidazo[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 3H-imidazo[1,2-a][1,3,5]triazin-4-one (CID 135970847) is 3H-imidazo[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 3H-imidazo[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 3H-imidazo[1,2-a][1,3,5]triazin-4-one is O=c1[nH]cnc2nccn12.
What is the InChIKey of 3H-imidazo[1,2-a][1,3,5]triazin-4-one?
The InChIKey is VSGVGDSJPKKZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O/c10-5-8-3-7-4-6-1-2-9(4)5/h1-3H,(H,6,7,8,10).
What are the key properties of 3H-imidazo[1,2-a][1,3,5]triazin-4-one?
3H-imidazo[1,2-a][1,3,5]triazin-4-one has a molecular weight of 136.11 g/mol, XLogP of -0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-imidazo[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135970847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).