3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid

C10H8N4O4 — CID 174594366

IUPAC3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid
SMILESCc1nnc(-c2ccccc2[N+](=O)[O-])n1C(=O)O
InChIInChI=1S/C10H8N4O4/c1-6-11-12-9(13(6)10(15)16)7-4-2-3-5-8(7)14(17)18/h2-5H,1H3,(H,15,16)
InChIKeyHYSRAFLZKRXKKI-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.69
Rot. Bonds2

About 3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid

3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid (PubChem CID 174594366) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is 3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid
PubChem CID174594366
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Name3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid
SMILESCc1nnc(-c2ccccc2[N+](=O)[O-])n1C(=O)O
InChIInChI=1S/C10H8N4O4/c1-6-11-12-9(13(6)10(15)16)7-4-2-3-5-8(7)14(17)18/h2-5H,1H3,(H,15,16)
InChIKeyHYSRAFLZKRXKKI-UHFFFAOYSA-N
XLogP1.69
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.69
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 3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic 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

3-(2-nitrophenyl)-7-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one
CID 5301645
3-(2-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 28692931
3-methyl-6-(2-nitrophenyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
CID 3702424
4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole
CID 50898196
methanol;1-methyl-2-(2-nitrophenyl)-4,5-diphenylimidazole
CID 139060722
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
1-methyl-2-(2-nitrophenyl)-4,5-diphenylimidazole
CID 91262383
N-ethyl-N-methyl-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 46063497
ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 66942453
4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole
CID 115395672
1-ethyl-5-(2-nitrophenyl)-1,2,4-triazole
CID 22493427
methanol;2-nitrophenol
CID 157303764

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid (CID 174594366) is 3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid is Cc1nnc(-c2ccccc2[N+](=O)[O-])n1C(=O)O.
What is the InChIKey of 3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid?
The InChIKey is HYSRAFLZKRXKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4/c1-6-11-12-9(13(6)10(15)16)7-4-2-3-5-8(7)14(17)18/h2-5H,1H3,(H,15,16).
What are the key properties of 3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid?
3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid has a molecular weight of 248.20 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid is sourced from PubChem (CID 174594366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).