3-ethyl-1,4,5-trimethyl-1,2,4-triazol-4-ium

C7H14N3+ — CID 20721796

IUPAC3-ethyl-1,4,5-trimethyl-1,2,4-triazol-4-ium
SMILESCCc1nn(C)c(C)[n+]1C
InChIInChI=1S/C7H14N3/c1-5-7-8-10(4)6(2)9(7)3/h5H2,1-4H3/q+1
InChIKeyKMLUXQSUAOZIMD-UHFFFAOYSA-N
MW140.21 g/mol
LogP0.12
Rot. Bonds1

About 3-ethyl-1,4,5-trimethyl-1,2,4-triazol-4-ium

3-ethyl-1,4,5-trimethyl-1,2,4-triazol-4-ium (PubChem CID 20721796) has the molecular formula C7H14N3+ and a molecular weight of 140.21 g/mol. Its IUPAC name is 3-ethyl-1,4,5-trimethyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name3-ethyl-1,4,5-trimethyl-1,2,4-triazol-4-ium
PubChem CID20721796
Molecular FormulaC7H14N3+
Molecular Weight140.21 g/mol
Exact Mass140.12
IUPAC Name3-ethyl-1,4,5-trimethyl-1,2,4-triazol-4-ium
SMILESCCc1nn(C)c(C)[n+]1C
InChIInChI=1S/C7H14N3/c1-5-7-8-10(4)6(2)9(7)3/h5H2,1-4H3/q+1
InChIKeyKMLUXQSUAOZIMD-UHFFFAOYSA-N
XLogP0.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-ethyl-1,4,5-trimethyl-1,2,4-triazol-4-ium?
The IUPAC name of 3-ethyl-1,4,5-trimethyl-1,2,4-triazol-4-ium (CID 20721796) is 3-ethyl-1,4,5-trimethyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 3-ethyl-1,4,5-trimethyl-1,2,4-triazol-4-ium?
The canonical SMILES for 3-ethyl-1,4,5-trimethyl-1,2,4-triazol-4-ium is CCc1nn(C)c(C)[n+]1C.
What is the InChIKey of 3-ethyl-1,4,5-trimethyl-1,2,4-triazol-4-ium?
The InChIKey is KMLUXQSUAOZIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N3/c1-5-7-8-10(4)6(2)9(7)3/h5H2,1-4H3/q+1.
What are the key properties of 3-ethyl-1,4,5-trimethyl-1,2,4-triazol-4-ium?
3-ethyl-1,4,5-trimethyl-1,2,4-triazol-4-ium has a molecular weight of 140.21 g/mol, XLogP of 0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,4,5-trimethyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 20721796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).