3-ethyltriazol-3-ium-1-amine

C4H9N4+ — CID 11275550

IUPAC3-ethyltriazol-3-ium-1-amine
SMILESCC[n+]1ccn(N)n1
InChIInChI=1S/C4H9N4/c1-2-7-3-4-8(5)6-7/h3-4H,2H2,1H3,(H2,5,6)/q+1
InChIKeyHPFMISMBCJAZQW-UHFFFAOYSA-N
MW113.14 g/mol
LogP-1.10
Rot. Bonds1

About 3-ethyltriazol-3-ium-1-amine

3-ethyltriazol-3-ium-1-amine (PubChem CID 11275550) has the molecular formula C4H9N4+ and a molecular weight of 113.14 g/mol. Its IUPAC name is 3-ethyltriazol-3-ium-1-amine.

Molecular Properties

Compound Name3-ethyltriazol-3-ium-1-amine
PubChem CID11275550
Molecular FormulaC4H9N4+
Molecular Weight113.14 g/mol
Exact Mass113.08
IUPAC Name3-ethyltriazol-3-ium-1-amine
SMILESCC[n+]1ccn(N)n1
InChIInChI=1S/C4H9N4/c1-2-7-3-4-8(5)6-7/h3-4H,2H2,1H3,(H2,5,6)/q+1
InChIKeyHPFMISMBCJAZQW-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 3-ethyltriazol-3-ium-1-amine?
The IUPAC name of 3-ethyltriazol-3-ium-1-amine (CID 11275550) is 3-ethyltriazol-3-ium-1-amine.
What is the SMILES notation for 3-ethyltriazol-3-ium-1-amine?
The canonical SMILES for 3-ethyltriazol-3-ium-1-amine is CC[n+]1ccn(N)n1.
What is the InChIKey of 3-ethyltriazol-3-ium-1-amine?
The InChIKey is HPFMISMBCJAZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N4/c1-2-7-3-4-8(5)6-7/h3-4H,2H2,1H3,(H2,5,6)/q+1.
What are the key properties of 3-ethyltriazol-3-ium-1-amine?
3-ethyltriazol-3-ium-1-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 3-ethyltriazol-3-ium-1-amine is sourced from PubChem (CID 11275550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).