5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid

C12H10N4O4 — CID 82204453

IUPAC5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid
SMILESC=CCn1nnc(C(=O)O)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O4/c1-2-7-15-11(10(12(17)18)13-14-15)8-3-5-9(6-4-8)16(19)20/h2-6H,1,7H2,(H,17,18)
InChIKeyHOHAQIPYPSSACQ-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.74
Rot. Bonds5

About 5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid

5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid (PubChem CID 82204453) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid
PubChem CID82204453
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid
SMILESC=CCn1nnc(C(=O)O)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O4/c1-2-7-15-11(10(12(17)18)13-14-15)8-3-5-9(6-4-8)16(19)20/h2-6H,1,7H2,(H,17,18)
InChIKeyHOHAQIPYPSSACQ-UHFFFAOYSA-N
XLogP1.74
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone
CID 82204785
5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid
CID 82204462
(2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 51601946
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82206322
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid
CID 66524061
5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid
CID 102642998
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2673020
ethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 4737246
6-(4-nitrophenyl)indazole-1,3-dicarboxylic acid
CID 90824755

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid?
The IUPAC name of 5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid (CID 82204453) is 5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid is C=CCn1nnc(C(=O)O)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid?
The InChIKey is HOHAQIPYPSSACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c1-2-7-15-11(10(12(17)18)13-14-15)8-3-5-9(6-4-8)16(19)20/h2-6H,1,7H2,(H,17,18).
What are the key properties of 5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid?
5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid has a molecular weight of 274.24 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid is sourced from PubChem (CID 82204453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).