4,5-dimethyl-1,3-dioxidotriazolidine-1,3-diium

C4H11N3O2 — CID 59061969

IUPAC4,5-dimethyl-1,3-dioxidotriazolidine-1,3-diium
SMILESCC1C(C)[NH+]([O-])N[NH+]1[O-]
InChIInChI=1S/C4H11N3O2/c1-3-4(2)7(9)5-6(3)8/h3-7H,1-2H3
InChIKeyXSIPIIBATQCKBH-UHFFFAOYSA-N
MW133.15 g/mol
LogP-3.04
Rot. Bonds

About 4,5-dimethyl-1,3-dioxidotriazolidine-1,3-diium

4,5-dimethyl-1,3-dioxidotriazolidine-1,3-diium (PubChem CID 59061969) has the molecular formula C4H11N3O2 and a molecular weight of 133.15 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-dioxidotriazolidine-1,3-diium.

Molecular Properties

Compound Name4,5-dimethyl-1,3-dioxidotriazolidine-1,3-diium
PubChem CID59061969
Molecular FormulaC4H11N3O2
Molecular Weight133.15 g/mol
Exact Mass133.09
IUPAC Name4,5-dimethyl-1,3-dioxidotriazolidine-1,3-diium
SMILESCC1C(C)[NH+]([O-])N[NH+]1[O-]
InChIInChI=1S/C4H11N3O2/c1-3-4(2)7(9)5-6(3)8/h3-7H,1-2H3
InChIKeyXSIPIIBATQCKBH-UHFFFAOYSA-N
XLogP-3.04
TPSA67.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 5-3.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3-dioxidotriazolidine-1,3-diium?
The IUPAC name of 4,5-dimethyl-1,3-dioxidotriazolidine-1,3-diium (CID 59061969) is 4,5-dimethyl-1,3-dioxidotriazolidine-1,3-diium.
What is the SMILES notation for 4,5-dimethyl-1,3-dioxidotriazolidine-1,3-diium?
The canonical SMILES for 4,5-dimethyl-1,3-dioxidotriazolidine-1,3-diium is CC1C(C)[NH+]([O-])N[NH+]1[O-].
What is the InChIKey of 4,5-dimethyl-1,3-dioxidotriazolidine-1,3-diium?
The InChIKey is XSIPIIBATQCKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N3O2/c1-3-4(2)7(9)5-6(3)8/h3-7H,1-2H3.
What are the key properties of 4,5-dimethyl-1,3-dioxidotriazolidine-1,3-diium?
4,5-dimethyl-1,3-dioxidotriazolidine-1,3-diium has a molecular weight of 133.15 g/mol, XLogP of -3.04, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3-dioxidotriazolidine-1,3-diium is sourced from PubChem (CID 59061969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).