5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid

C9H7N5O4 — CID 66524061

IUPAC5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid
SMILESNc1c(C(=O)O)nnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7N5O4/c10-8-7(9(15)16)11-12-13(8)5-1-3-6(4-2-5)14(17)18/h1-4H,10H2,(H,15,16)
InChIKeyNEQGZOFFCDIQIU-UHFFFAOYSA-N
MW249.19 g/mol
LogP0.46
Rot. Bonds3

About 5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid

5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid (PubChem CID 66524061) has the molecular formula C9H7N5O4 and a molecular weight of 249.19 g/mol. Its IUPAC name is 5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid
PubChem CID66524061
Molecular FormulaC9H7N5O4
Molecular Weight249.19 g/mol
Exact Mass249.05
IUPAC Name5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid
SMILESNc1c(C(=O)O)nnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7N5O4/c10-8-7(9(15)16)11-12-13(8)5-1-3-6(4-2-5)14(17)18/h1-4H,10H2,(H,15,16)
InChIKeyNEQGZOFFCDIQIU-UHFFFAOYSA-N
XLogP0.46
TPSA137.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione
CID 154824399
5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
CID 2748762
ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate
CID 134818008
5-amino-1-(4-fluorophenyl)triazole-4-carboxamide
CID 1460729
4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
CID 57134720
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
5-amino-1-(4-nitrophenyl)imidazole-4-carboxamide
CID 141054200
1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 10780621
methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
CID 13135877
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381114
5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid
CID 43381065
5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid
CID 82204453

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid (CID 66524061) is 5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid is Nc1c(C(=O)O)nnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid?
The InChIKey is NEQGZOFFCDIQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O4/c10-8-7(9(15)16)11-12-13(8)5-1-3-6(4-2-5)14(17)18/h1-4H,10H2,(H,15,16).
What are the key properties of 5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid?
5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid has a molecular weight of 249.19 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 66524061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).