1,2,7,7a-tetrahydropyrrolo[1,2-b][1,2,4]triazol-4-ium

C5H8N3+ — CID 59863526

IUPAC1,2,7,7a-tetrahydropyrrolo[1,2-b][1,2,4]triazol-4-ium
SMILESC1=C[N+]2=NCNC2C1
InChIInChI=1S/C5H8N3/c1-2-5-6-4-7-8(5)3-1/h1,3,5-6H,2,4H2/q+1
InChIKeyIFRJEVZFYZRTGW-UHFFFAOYSA-N
MW110.14 g/mol
LogP0.26
Rot. Bonds

About 1,2,7,7a-tetrahydropyrrolo[1,2-b][1,2,4]triazol-4-ium

1,2,7,7a-tetrahydropyrrolo[1,2-b][1,2,4]triazol-4-ium (PubChem CID 59863526) has the molecular formula C5H8N3+ and a molecular weight of 110.14 g/mol. Its IUPAC name is 1,2,7,7a-tetrahydropyrrolo[1,2-b][1,2,4]triazol-4-ium.

Molecular Properties

Compound Name1,2,7,7a-tetrahydropyrrolo[1,2-b][1,2,4]triazol-4-ium
PubChem CID59863526
Molecular FormulaC5H8N3+
Molecular Weight110.14 g/mol
Exact Mass110.07
IUPAC Name1,2,7,7a-tetrahydropyrrolo[1,2-b][1,2,4]triazol-4-ium
SMILESC1=C[N+]2=NCNC2C1
InChIInChI=1S/C5H8N3/c1-2-5-6-4-7-8(5)3-1/h1,3,5-6H,2,4H2/q+1
InChIKeyIFRJEVZFYZRTGW-UHFFFAOYSA-N
XLogP0.26
TPSA27.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.14
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2,7,7a-tetrahydropyrrolo[1,2-b][1,2,4]triazol-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 1,2,7,7a-tetrahydropyrrolo[1,2-b][1,2,4]triazol-4-ium?
The IUPAC name of 1,2,7,7a-tetrahydropyrrolo[1,2-b][1,2,4]triazol-4-ium (CID 59863526) is 1,2,7,7a-tetrahydropyrrolo[1,2-b][1,2,4]triazol-4-ium.
What is the SMILES notation for 1,2,7,7a-tetrahydropyrrolo[1,2-b][1,2,4]triazol-4-ium?
The canonical SMILES for 1,2,7,7a-tetrahydropyrrolo[1,2-b][1,2,4]triazol-4-ium is C1=C[N+]2=NCNC2C1.
What is the InChIKey of 1,2,7,7a-tetrahydropyrrolo[1,2-b][1,2,4]triazol-4-ium?
The InChIKey is IFRJEVZFYZRTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N3/c1-2-5-6-4-7-8(5)3-1/h1,3,5-6H,2,4H2/q+1.
What are the key properties of 1,2,7,7a-tetrahydropyrrolo[1,2-b][1,2,4]triazol-4-ium?
1,2,7,7a-tetrahydropyrrolo[1,2-b][1,2,4]triazol-4-ium has a molecular weight of 110.14 g/mol, XLogP of 0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,7,7a-tetrahydropyrrolo[1,2-b][1,2,4]triazol-4-ium is sourced from PubChem (CID 59863526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).