1,1,5-trimethyltriazol-1-ium

C5H10N3+ — CID 147267260

IUPAC1,1,5-trimethyltriazol-1-ium
SMILESCC1=CN=N[N+]1(C)C
InChIInChI=1S/C5H10N3/c1-5-4-6-7-8(5,2)3/h4H,1-3H3/q+1
InChIKeyWJGFXLBYSVVSTM-UHFFFAOYSA-N
MW112.16 g/mol
LogP1.30
Rot. Bonds

About 1,1,5-trimethyltriazol-1-ium

1,1,5-trimethyltriazol-1-ium (PubChem CID 147267260) has the molecular formula C5H10N3+ and a molecular weight of 112.16 g/mol. Its IUPAC name is 1,1,5-trimethyltriazol-1-ium.

Molecular Properties

Compound Name1,1,5-trimethyltriazol-1-ium
PubChem CID147267260
Molecular FormulaC5H10N3+
Molecular Weight112.16 g/mol
Exact Mass112.09
IUPAC Name1,1,5-trimethyltriazol-1-ium
SMILESCC1=CN=N[N+]1(C)C
InChIInChI=1S/C5H10N3/c1-5-4-6-7-8(5,2)3/h4H,1-3H3/q+1
InChIKeyWJGFXLBYSVVSTM-UHFFFAOYSA-N
XLogP1.30
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.16
LogP ≤ 51.30
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 1,1,5-trimethyltriazol-1-ium?
The IUPAC name of 1,1,5-trimethyltriazol-1-ium (CID 147267260) is 1,1,5-trimethyltriazol-1-ium.
What is the SMILES notation for 1,1,5-trimethyltriazol-1-ium?
The canonical SMILES for 1,1,5-trimethyltriazol-1-ium is CC1=CN=N[N+]1(C)C.
What is the InChIKey of 1,1,5-trimethyltriazol-1-ium?
The InChIKey is WJGFXLBYSVVSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N3/c1-5-4-6-7-8(5,2)3/h4H,1-3H3/q+1.
What are the key properties of 1,1,5-trimethyltriazol-1-ium?
1,1,5-trimethyltriazol-1-ium has a molecular weight of 112.16 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5-trimethyltriazol-1-ium is sourced from PubChem (CID 147267260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).