3,4,5-trimethyl-1,2,4-oxadiazol-4-ium

C5H9N2O+ — CID 15047681

IUPAC3,4,5-trimethyl-1,2,4-oxadiazol-4-ium
SMILESCc1noc(C)[n+]1C
InChIInChI=1S/C5H9N2O/c1-4-6-8-5(2)7(4)3/h1-3H3/q+1
InChIKeyRYUKQQTZIAIOPL-UHFFFAOYSA-N
MW113.14 g/mol
LogP0.12
Rot. Bonds

About 3,4,5-trimethyl-1,2,4-oxadiazol-4-ium

3,4,5-trimethyl-1,2,4-oxadiazol-4-ium (PubChem CID 15047681) has the molecular formula C5H9N2O+ and a molecular weight of 113.14 g/mol. Its IUPAC name is 3,4,5-trimethyl-1,2,4-oxadiazol-4-ium.

Molecular Properties

Compound Name3,4,5-trimethyl-1,2,4-oxadiazol-4-ium
PubChem CID15047681
Molecular FormulaC5H9N2O+
Molecular Weight113.14 g/mol
Exact Mass113.07
IUPAC Name3,4,5-trimethyl-1,2,4-oxadiazol-4-ium
SMILESCc1noc(C)[n+]1C
InChIInChI=1S/C5H9N2O/c1-4-6-8-5(2)7(4)3/h1-3H3/q+1
InChIKeyRYUKQQTZIAIOPL-UHFFFAOYSA-N
XLogP0.12
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.14
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium
CID 90752708
3-chloro-4,5-dimethyl-1,2-oxazole
CID 12746085
6,7-dimethyl-[1,2]oxazolo[5,4-c]pyridin-6-ium-3-amine
CID 123380462
4,5-dimethyl-3H-1,3,4-oxadiazol-4-ium-2-thione
CID 18721246
3,4-dimethyloxadiazol-3-ium-5-olate
CID 575040
3,4,5-trimethyl-1,2-oxazole
CID 25375
2-methyl-2-(3-methyl-1,2-oxazol-5-yl)propanenitrile
CID 135170613
1,2,6-trimethyl-[1,3]oxazolo[5,4-b]pyridin-1-ium
CID 123425281
CID 57418086
CID 57418086
5-tert-butyl-3-chloro-1,2-oxazol-4-amine
CID 82411326
CID 89270748
CID 89270748
(5-amino-3-methyl-1,2-oxazol-4-yl)-hydroxyazanium
CID 143383514

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-1,2,4-oxadiazol-4-ium?
The IUPAC name of 3,4,5-trimethyl-1,2,4-oxadiazol-4-ium (CID 15047681) is 3,4,5-trimethyl-1,2,4-oxadiazol-4-ium.
What is the SMILES notation for 3,4,5-trimethyl-1,2,4-oxadiazol-4-ium?
The canonical SMILES for 3,4,5-trimethyl-1,2,4-oxadiazol-4-ium is Cc1noc(C)[n+]1C.
What is the InChIKey of 3,4,5-trimethyl-1,2,4-oxadiazol-4-ium?
The InChIKey is RYUKQQTZIAIOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N2O/c1-4-6-8-5(2)7(4)3/h1-3H3/q+1.
What are the key properties of 3,4,5-trimethyl-1,2,4-oxadiazol-4-ium?
3,4,5-trimethyl-1,2,4-oxadiazol-4-ium has a molecular weight of 113.14 g/mol, XLogP of 0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-1,2,4-oxadiazol-4-ium is sourced from PubChem (CID 15047681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).