1-ethyl-1,4-dimethyltriazol-1-ium

C6H12N3+ — CID 91807255

IUPAC1-ethyl-1,4-dimethyltriazol-1-ium
SMILESCC[N+]1(C)C=C(C)N=N1
InChIInChI=1S/C6H12N3/c1-4-9(3)5-6(2)7-8-9/h5H,4H2,1-3H3/q+1
InChIKeyJJXZJJVLMPYRMF-UHFFFAOYSA-N
MW126.18 g/mol
LogP1.70
Rot. Bonds1

About 1-ethyl-1,4-dimethyltriazol-1-ium

1-ethyl-1,4-dimethyltriazol-1-ium (PubChem CID 91807255) has the molecular formula C6H12N3+ and a molecular weight of 126.18 g/mol. Its IUPAC name is 1-ethyl-1,4-dimethyltriazol-1-ium.

Molecular Properties

Compound Name1-ethyl-1,4-dimethyltriazol-1-ium
PubChem CID91807255
Molecular FormulaC6H12N3+
Molecular Weight126.18 g/mol
Exact Mass126.10
IUPAC Name1-ethyl-1,4-dimethyltriazol-1-ium
SMILESCC[N+]1(C)C=C(C)N=N1
InChIInChI=1S/C6H12N3/c1-4-9(3)5-6(2)7-8-9/h5H,4H2,1-3H3/q+1
InChIKeyJJXZJJVLMPYRMF-UHFFFAOYSA-N
XLogP1.70
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,4-dimethyltriazol-1-ium?
The IUPAC name of 1-ethyl-1,4-dimethyltriazol-1-ium (CID 91807255) is 1-ethyl-1,4-dimethyltriazol-1-ium.
What is the SMILES notation for 1-ethyl-1,4-dimethyltriazol-1-ium?
The canonical SMILES for 1-ethyl-1,4-dimethyltriazol-1-ium is CC[N+]1(C)C=C(C)N=N1.
What is the InChIKey of 1-ethyl-1,4-dimethyltriazol-1-ium?
The InChIKey is JJXZJJVLMPYRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N3/c1-4-9(3)5-6(2)7-8-9/h5H,4H2,1-3H3/q+1.
What are the key properties of 1-ethyl-1,4-dimethyltriazol-1-ium?
1-ethyl-1,4-dimethyltriazol-1-ium has a molecular weight of 126.18 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,4-dimethyltriazol-1-ium is sourced from PubChem (CID 91807255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).