1,3-diethyltriazol-1-ium acetate

C8H15N3O2 — CID 166624690

IUPAC1,3-diethyltriazol-1-ium acetate
SMILESCC(=O)[O-].CCn1cc[n+](CC)n1
InChIInChI=1S/C6H12N3.C2H4O2/c1-3-8-5-6-9(4-2)7-8;1-2(3)4/h5-6H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyRRGGPPDWVPAIFV-UHFFFAOYSA-M
MW185.23 g/mol
LogP-1.03
Rot. Bonds2

About 1,3-diethyltriazol-1-ium acetate

1,3-diethyltriazol-1-ium acetate (PubChem CID 166624690) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 1,3-diethyltriazol-1-ium acetate.

Molecular Properties

Compound Name1,3-diethyltriazol-1-ium acetate
PubChem CID166624690
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name1,3-diethyltriazol-1-ium acetate
SMILESCC(=O)[O-].CCn1cc[n+](CC)n1
InChIInChI=1S/C6H12N3.C2H4O2/c1-3-8-5-6-9(4-2)7-8;1-2(3)4/h5-6H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyRRGGPPDWVPAIFV-UHFFFAOYSA-M
XLogP-1.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyltriazol-1-ium acetate?
The IUPAC name of 1,3-diethyltriazol-1-ium acetate (CID 166624690) is 1,3-diethyltriazol-1-ium acetate.
What is the SMILES notation for 1,3-diethyltriazol-1-ium acetate?
The canonical SMILES for 1,3-diethyltriazol-1-ium acetate is CC(=O)[O-].CCn1cc[n+](CC)n1.
What is the InChIKey of 1,3-diethyltriazol-1-ium acetate?
The InChIKey is RRGGPPDWVPAIFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12N3.C2H4O2/c1-3-8-5-6-9(4-2)7-8;1-2(3)4/h5-6H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1,3-diethyltriazol-1-ium acetate?
1,3-diethyltriazol-1-ium acetate has a molecular weight of 185.23 g/mol, XLogP of -1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyltriazol-1-ium acetate is sourced from PubChem (CID 166624690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).