4H-[1,2,4]triazolo[1,5-a]benzimidazol-4-ium

C8H7N4+ — CID 163999276

IUPAC4H-[1,2,4]triazolo[1,5-a]benzimidazol-4-ium
SMILESc1ccc2c(c1)[NH2+]c1ncnn1-2
InChIInChI=1S/C8H6N4/c1-2-4-7-6(3-1)11-8-9-5-10-12(7)8/h1-5H,(H,9,10,11)/p+1
InChIKeyUHMYOSZMUIJCFW-UHFFFAOYSA-O
MW159.17 g/mol
LogP0.11
Rot. Bonds

About 4H-[1,2,4]triazolo[1,5-a]benzimidazol-4-ium

4H-[1,2,4]triazolo[1,5-a]benzimidazol-4-ium (PubChem CID 163999276) has the molecular formula C8H7N4+ and a molecular weight of 159.17 g/mol. Its IUPAC name is 4H-[1,2,4]triazolo[1,5-a]benzimidazol-4-ium.

Molecular Properties

Compound Name4H-[1,2,4]triazolo[1,5-a]benzimidazol-4-ium
PubChem CID163999276
Molecular FormulaC8H7N4+
Molecular Weight159.17 g/mol
Exact Mass159.07
IUPAC Name4H-[1,2,4]triazolo[1,5-a]benzimidazol-4-ium
SMILESc1ccc2c(c1)[NH2+]c1ncnn1-2
InChIInChI=1S/C8H6N4/c1-2-4-7-6(3-1)11-8-9-5-10-12(7)8/h1-5H,(H,9,10,11)/p+1
InChIKeyUHMYOSZMUIJCFW-UHFFFAOYSA-O
XLogP0.11
TPSA47.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4H-[1,2,4]triazolo[1,5-a]benzimidazol-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 4H-[1,2,4]triazolo[1,5-a]benzimidazol-4-ium?
The IUPAC name of 4H-[1,2,4]triazolo[1,5-a]benzimidazol-4-ium (CID 163999276) is 4H-[1,2,4]triazolo[1,5-a]benzimidazol-4-ium.
What is the SMILES notation for 4H-[1,2,4]triazolo[1,5-a]benzimidazol-4-ium?
The canonical SMILES for 4H-[1,2,4]triazolo[1,5-a]benzimidazol-4-ium is c1ccc2c(c1)[NH2+]c1ncnn1-2.
What is the InChIKey of 4H-[1,2,4]triazolo[1,5-a]benzimidazol-4-ium?
The InChIKey is UHMYOSZMUIJCFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H6N4/c1-2-4-7-6(3-1)11-8-9-5-10-12(7)8/h1-5H,(H,9,10,11)/p+1.
What are the key properties of 4H-[1,2,4]triazolo[1,5-a]benzimidazol-4-ium?
4H-[1,2,4]triazolo[1,5-a]benzimidazol-4-ium has a molecular weight of 159.17 g/mol, XLogP of 0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-[1,2,4]triazolo[1,5-a]benzimidazol-4-ium is sourced from PubChem (CID 163999276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).