2-(3-nitro-1,2,4-triazol-1-yl)benzoic acid

C9H6N4O4 — CID 62231527

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)benzoic acid
SMILESO=C(O)c1ccccc1-n1cnc([N+](=O)[O-])n1
InChIInChI=1S/C9H6N4O4/c14-8(15)6-3-1-2-4-7(6)12-5-10-9(11-12)13(16)17/h1-5H,(H,14,15)
InChIKeyBOKVILNMRFZLIE-UHFFFAOYSA-N
MW234.17 g/mol
LogP0.87
Rot. Bonds3

About 2-(3-nitro-1,2,4-triazol-1-yl)benzoic acid

2-(3-nitro-1,2,4-triazol-1-yl)benzoic acid (PubChem CID 62231527) has the molecular formula C9H6N4O4 and a molecular weight of 234.17 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)benzoic acid
PubChem CID62231527
Molecular FormulaC9H6N4O4
Molecular Weight234.17 g/mol
Exact Mass234.04
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)benzoic acid
SMILESO=C(O)c1ccccc1-n1cnc([N+](=O)[O-])n1
InChIInChI=1S/C9H6N4O4/c14-8(15)6-3-1-2-4-7(6)12-5-10-9(11-12)13(16)17/h1-5H,(H,14,15)
InChIKeyBOKVILNMRFZLIE-UHFFFAOYSA-N
XLogP0.87
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(3-nitro-1,2,4-triazol-1-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

4-(3-nitro-1,2,4-triazol-1-yl)quinoline-2-carboxylic acid
CID 63374328
4-(3-nitro-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid
CID 54930232
2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride
CID 50853299
benzene;2-nitrobenzoic acid
CID 19891435
3-nitro-1-trityl-1,2,4-triazole
CID 66769241
phthalic acid;silicic acid
CID 159320374
2-(3-nitropyrazol-1-yl)pyridine-3-carboxylic acid
CID 61177578
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
sodium;hydride;2-nitrobenzoic acid
CID 173210089
4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine
CID 129319403

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)benzoic acid (CID 62231527) is 2-(3-nitro-1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)benzoic acid is O=C(O)c1ccccc1-n1cnc([N+](=O)[O-])n1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is BOKVILNMRFZLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O4/c14-8(15)6-3-1-2-4-7(6)12-5-10-9(11-12)13(16)17/h1-5H,(H,14,15).
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)benzoic acid?
2-(3-nitro-1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 234.17 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 62231527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).