1-ethyl-3-methyltriazol-3-ium acetate

C7H13N3O2 — CID 171365700

IUPAC1-ethyl-3-methyltriazol-3-ium acetate
SMILESCC(=O)[O-].CCn1cc[n+](C)n1
InChIInChI=1S/C5H10N3.C2H4O2/c1-3-8-5-4-7(2)6-8;1-2(3)4/h4-5H,3H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyDAEQUHCDZFAZPV-UHFFFAOYSA-M
MW171.20 g/mol
LogP-1.52
Rot. Bonds1

About 1-ethyl-3-methyltriazol-3-ium acetate

1-ethyl-3-methyltriazol-3-ium acetate (PubChem CID 171365700) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-ethyl-3-methyltriazol-3-ium acetate.

Molecular Properties

Compound Name1-ethyl-3-methyltriazol-3-ium acetate
PubChem CID171365700
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name1-ethyl-3-methyltriazol-3-ium acetate
SMILESCC(=O)[O-].CCn1cc[n+](C)n1
InChIInChI=1S/C5H10N3.C2H4O2/c1-3-8-5-4-7(2)6-8;1-2(3)4/h4-5H,3H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyDAEQUHCDZFAZPV-UHFFFAOYSA-M
XLogP-1.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-1.52
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-ethyl-3-methyltriazol-3-ium acetate?
The IUPAC name of 1-ethyl-3-methyltriazol-3-ium acetate (CID 171365700) is 1-ethyl-3-methyltriazol-3-ium acetate.
What is the SMILES notation for 1-ethyl-3-methyltriazol-3-ium acetate?
The canonical SMILES for 1-ethyl-3-methyltriazol-3-ium acetate is CC(=O)[O-].CCn1cc[n+](C)n1.
What is the InChIKey of 1-ethyl-3-methyltriazol-3-ium acetate?
The InChIKey is DAEQUHCDZFAZPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10N3.C2H4O2/c1-3-8-5-4-7(2)6-8;1-2(3)4/h4-5H,3H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-ethyl-3-methyltriazol-3-ium acetate?
1-ethyl-3-methyltriazol-3-ium acetate has a molecular weight of 171.20 g/mol, XLogP of -1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyltriazol-3-ium acetate is sourced from PubChem (CID 171365700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).