5,6,7,10-tetrahydro-1H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium

C10H12N3+ — CID 173179357

IUPAC5,6,7,10-tetrahydro-1H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium
SMILESC1=CCC2=C(C1)CC[n+]1cn[nH]c12
InChIInChI=1S/C10H11N3/c1-2-4-9-8(3-1)5-6-13-7-11-12-10(9)13/h1-2,7H,3-6H2/p+1
InChIKeyIMOSAHRNJIVWNE-UHFFFAOYSA-O
MW174.23 g/mol
LogP1.20
Rot. Bonds

About 5,6,7,10-tetrahydro-1H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium

5,6,7,10-tetrahydro-1H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium (PubChem CID 173179357) has the molecular formula C10H12N3+ and a molecular weight of 174.23 g/mol. Its IUPAC name is 5,6,7,10-tetrahydro-1H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium.

Molecular Properties

Compound Name5,6,7,10-tetrahydro-1H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium
PubChem CID173179357
Molecular FormulaC10H12N3+
Molecular Weight174.23 g/mol
Exact Mass174.10
IUPAC Name5,6,7,10-tetrahydro-1H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium
SMILESC1=CCC2=C(C1)CC[n+]1cn[nH]c12
InChIInChI=1S/C10H11N3/c1-2-4-9-8(3-1)5-6-13-7-11-12-10(9)13/h1-2,7H,3-6H2/p+1
InChIKeyIMOSAHRNJIVWNE-UHFFFAOYSA-O
XLogP1.20
TPSA32.56 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5,6,7,10-tetrahydro-1H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6,7,10-tetrahydro-1H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium?
The IUPAC name of 5,6,7,10-tetrahydro-1H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium (CID 173179357) is 5,6,7,10-tetrahydro-1H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium.
What is the SMILES notation for 5,6,7,10-tetrahydro-1H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium?
The canonical SMILES for 5,6,7,10-tetrahydro-1H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium is C1=CCC2=C(C1)CC[n+]1cn[nH]c12.
What is the InChIKey of 5,6,7,10-tetrahydro-1H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium?
The InChIKey is IMOSAHRNJIVWNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11N3/c1-2-4-9-8(3-1)5-6-13-7-11-12-10(9)13/h1-2,7H,3-6H2/p+1.
What are the key properties of 5,6,7,10-tetrahydro-1H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium?
5,6,7,10-tetrahydro-1H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium has a molecular weight of 174.23 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,10-tetrahydro-1H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium is sourced from PubChem (CID 173179357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).