1-ethyl-1,2,4-triazol-4-ium-4-amine

C4H9N4+ — CID 4655292

IUPAC1-ethyl-1,2,4-triazol-4-ium-4-amine
SMILESCCn1c[n+](N)cn1
InChIInChI=1S/C4H9N4/c1-2-8-4-7(5)3-6-8/h3-4H,2,5H2,1H3/q+1
InChIKeyBUOKNBCXQUEQHO-UHFFFAOYSA-N
MW113.14 g/mol
LogP-1.10
Rot. Bonds1

About 1-ethyl-1,2,4-triazol-4-ium-4-amine

1-ethyl-1,2,4-triazol-4-ium-4-amine (PubChem CID 4655292) has the molecular formula C4H9N4+ and a molecular weight of 113.14 g/mol. Its IUPAC name is 1-ethyl-1,2,4-triazol-4-ium-4-amine.

Molecular Properties

Compound Name1-ethyl-1,2,4-triazol-4-ium-4-amine
PubChem CID4655292
Molecular FormulaC4H9N4+
Molecular Weight113.14 g/mol
Exact Mass113.08
IUPAC Name1-ethyl-1,2,4-triazol-4-ium-4-amine
SMILESCCn1c[n+](N)cn1
InChIInChI=1S/C4H9N4/c1-2-8-4-7(5)3-6-8/h3-4H,2,5H2,1H3/q+1
InChIKeyBUOKNBCXQUEQHO-UHFFFAOYSA-N
XLogP-1.10
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.14
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-1,2,4-triazol-4-ium-4-amine?
The IUPAC name of 1-ethyl-1,2,4-triazol-4-ium-4-amine (CID 4655292) is 1-ethyl-1,2,4-triazol-4-ium-4-amine.
What is the SMILES notation for 1-ethyl-1,2,4-triazol-4-ium-4-amine?
The canonical SMILES for 1-ethyl-1,2,4-triazol-4-ium-4-amine is CCn1c[n+](N)cn1.
What is the InChIKey of 1-ethyl-1,2,4-triazol-4-ium-4-amine?
The InChIKey is BUOKNBCXQUEQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N4/c1-2-8-4-7(5)3-6-8/h3-4H,2,5H2,1H3/q+1.
What are the key properties of 1-ethyl-1,2,4-triazol-4-ium-4-amine?
1-ethyl-1,2,4-triazol-4-ium-4-amine has a molecular weight of 113.14 g/mol, XLogP of -1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,2,4-triazol-4-ium-4-amine is sourced from PubChem (CID 4655292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).