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

C9H12N4O2 — CID 19987397

IUPAC4-ethyl-3-[(3-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one
SMILESCCn1c(Cc2cncn2C)noc1=O
InChIInChI=1S/C9H12N4O2/c1-3-13-8(11-15-9(13)14)4-7-5-10-6-12(7)2/h5-6H,3-4H2,1-2H3
InChIKeyHWXNMDDJPDDFLZ-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.18
Rot. Bonds3

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

4-ethyl-3-[(3-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 19987397) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-ethyl-3-[(3-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[(3-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID19987397
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name4-ethyl-3-[(3-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one
SMILESCCn1c(Cc2cncn2C)noc1=O
InChIInChI=1S/C9H12N4O2/c1-3-13-8(11-15-9(13)14)4-7-5-10-6-12(7)2/h5-6H,3-4H2,1-2H3
InChIKeyHWXNMDDJPDDFLZ-UHFFFAOYSA-N
XLogP0.18
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(3-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-ethyl-3-[(3-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one (CID 19987397) is 4-ethyl-3-[(3-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-ethyl-3-[(3-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-ethyl-3-[(3-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one is CCn1c(Cc2cncn2C)noc1=O.
What is the InChIKey of 4-ethyl-3-[(3-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is HWXNMDDJPDDFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-3-13-8(11-15-9(13)14)4-7-5-10-6-12(7)2/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-ethyl-3-[(3-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one?
4-ethyl-3-[(3-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 208.22 g/mol, XLogP of 0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(3-methylimidazol-4-yl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 19987397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).