4-methyl-3-[(1-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one

C8H10N4O2 — CID 22097538

IUPAC4-methyl-3-[(1-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one
SMILESCn1cnc(Cc2noc(=O)n2C)c1
InChIInChI=1S/C8H10N4O2/c1-11-4-6(9-5-11)3-7-10-14-8(13)12(7)2/h4-5H,3H2,1-2H3
InChIKeyXKQQXHMLXJTDIB-UHFFFAOYSA-N
MW194.19 g/mol
LogP-0.30
Rot. Bonds2

About 4-methyl-3-[(1-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one

4-methyl-3-[(1-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 22097538) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is 4-methyl-3-[(1-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[(1-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID22097538
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Name4-methyl-3-[(1-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one
SMILESCn1cnc(Cc2noc(=O)n2C)c1
InChIInChI=1S/C8H10N4O2/c1-11-4-6(9-5-11)3-7-10-14-8(13)12(7)2/h4-5H,3H2,1-2H3
InChIKeyXKQQXHMLXJTDIB-UHFFFAOYSA-N
XLogP-0.30
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-methyl-3-[(1-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one (CID 22097538) is 4-methyl-3-[(1-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-methyl-3-[(1-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-methyl-3-[(1-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one is Cn1cnc(Cc2noc(=O)n2C)c1.
What is the InChIKey of 4-methyl-3-[(1-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is XKQQXHMLXJTDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-11-4-6(9-5-11)3-7-10-14-8(13)12(7)2/h4-5H,3H2,1-2H3.
What are the key properties of 4-methyl-3-[(1-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one?
4-methyl-3-[(1-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 194.19 g/mol, XLogP of -0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 22097538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).