4-(4-methyl-1-oxidotriazol-1-ium-2-yl)benzoic acid

C10H9N3O3 — CID 3242620

IUPAC4-(4-methyl-1-oxidotriazol-1-ium-2-yl)benzoic acid
SMILESCc1c[n+]([O-])n(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C10H9N3O3/c1-7-6-12(16)13(11-7)9-4-2-8(3-5-9)10(14)15/h2-6H,1H3,(H,14,15)
InChIKeyUHIPOIZUICTQEI-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.51
Rot. Bonds2

About 4-(4-methyl-1-oxidotriazol-1-ium-2-yl)benzoic acid

4-(4-methyl-1-oxidotriazol-1-ium-2-yl)benzoic acid (PubChem CID 3242620) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 4-(4-methyl-1-oxidotriazol-1-ium-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-methyl-1-oxidotriazol-1-ium-2-yl)benzoic acid
PubChem CID3242620
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name4-(4-methyl-1-oxidotriazol-1-ium-2-yl)benzoic acid
SMILESCc1c[n+]([O-])n(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C10H9N3O3/c1-7-6-12(16)13(11-7)9-4-2-8(3-5-9)10(14)15/h2-6H,1H3,(H,14,15)
InChIKeyUHIPOIZUICTQEI-UHFFFAOYSA-N
XLogP0.51
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-methyl-1-oxidotriazol-1-ium-2-yl)benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
CID 53260165
2-(2H-1,2,3-Triazol-2-yl)benzoic acid
CID 21313592
4-(4-Ethyltriazol-1-yl)benzoic acid
CID 53244252
Methyl 4-(triazol-2-yl)benzoate
CID 135085591
4-nitro-2-[1,1,1-trifluoro-4-(2H-triazol-4-yl)butan-2-yl]benzoic acid
CID 69264155
4-nitro-2-[1,1,1-trifluoro-3-(2H-triazol-4-yl)butan-2-yl]benzoic acid
CID 89545409
4-(4-Acetyltriazol-2-yl)-2-fluorobenzoic acid
CID 117701023
2-fluoro-4-[4-[(1S)-1-hydroxyethyl]triazol-2-yl]benzoic acid
CID 117701063
Methyl 2-fluoro-4-(4-propanoyltriazol-2-yl)benzoate
CID 117701077
2-Fluoro-4-[4-(1-hydroxypropyl)triazol-2-yl]benzoic acid
CID 117701083
2-(3-Fluoro-4-methoxycarbonylphenyl)triazole-4-carboxylic acid
CID 117701126
Methyl 4-(4-acetyltriazol-2-yl)-2-fluorobenzoate
CID 117701130

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1-oxidotriazol-1-ium-2-yl)benzoic acid?
The IUPAC name of 4-(4-methyl-1-oxidotriazol-1-ium-2-yl)benzoic acid (CID 3242620) is 4-(4-methyl-1-oxidotriazol-1-ium-2-yl)benzoic acid.
What is the SMILES notation for 4-(4-methyl-1-oxidotriazol-1-ium-2-yl)benzoic acid?
The canonical SMILES for 4-(4-methyl-1-oxidotriazol-1-ium-2-yl)benzoic acid is Cc1c[n+]([O-])n(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-(4-methyl-1-oxidotriazol-1-ium-2-yl)benzoic acid?
The InChIKey is UHIPOIZUICTQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-7-6-12(16)13(11-7)9-4-2-8(3-5-9)10(14)15/h2-6H,1H3,(H,14,15).
What are the key properties of 4-(4-methyl-1-oxidotriazol-1-ium-2-yl)benzoic acid?
4-(4-methyl-1-oxidotriazol-1-ium-2-yl)benzoic acid has a molecular weight of 219.20 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1-oxidotriazol-1-ium-2-yl)benzoic acid is sourced from PubChem (CID 3242620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).