3-amino-4-benzyl-1,2,4-oxadiazol-5-one

C9H9N3O2 — CID 11819868

IUPAC3-amino-4-benzyl-1,2,4-oxadiazol-5-one
SMILESNc1noc(=O)n1Cc1ccccc1
InChIInChI=1S/C9H9N3O2/c10-8-11-14-9(13)12(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
InChIKeyINGXGQDQJRFVBB-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.47
Rot. Bonds2

About 3-amino-4-benzyl-1,2,4-oxadiazol-5-one

3-amino-4-benzyl-1,2,4-oxadiazol-5-one (PubChem CID 11819868) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-amino-4-benzyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-amino-4-benzyl-1,2,4-oxadiazol-5-one
PubChem CID11819868
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name3-amino-4-benzyl-1,2,4-oxadiazol-5-one
SMILESNc1noc(=O)n1Cc1ccccc1
InChIInChI=1S/C9H9N3O2/c10-8-11-14-9(13)12(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
InChIKeyINGXGQDQJRFVBB-UHFFFAOYSA-N
XLogP0.47
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-3-methyl-1,2,4-oxadiazol-5-one
CID 15041338
4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile
CID 121215728
1-benzyl-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione
CID 15495786
1,4,5-tribenzylimidazol-2-amine
CID 139230439
4-[[4-(hydroxymethyl)phenyl]methyl]-3-pyridin-2-yl-1,2,4-oxadiazol-5-one
CID 110005318
2,6-dibenzylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 633879
4-[(4-aminoquinazolin-2-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-one
CID 146082955
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
5-amino-3-benzyl-1H-pyrimidine-2,4-dione
CID 15659209
3-benzyl-4-hydroxy-5-methyl-1,3-oxazol-2-one
CID 91929886
1-benzyl-3,1-benzoxazine-2,4-dione
CID 520756
1-benzylthieno[3,2-d][1,3]oxazine-2,4-dione
CID 11821306

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-benzyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-amino-4-benzyl-1,2,4-oxadiazol-5-one (CID 11819868) is 3-amino-4-benzyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-amino-4-benzyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-amino-4-benzyl-1,2,4-oxadiazol-5-one is Nc1noc(=O)n1Cc1ccccc1.
What is the InChIKey of 3-amino-4-benzyl-1,2,4-oxadiazol-5-one?
The InChIKey is INGXGQDQJRFVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c10-8-11-14-9(13)12(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11).
What are the key properties of 3-amino-4-benzyl-1,2,4-oxadiazol-5-one?
3-amino-4-benzyl-1,2,4-oxadiazol-5-one has a molecular weight of 191.19 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-benzyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 11819868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).