1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid

C9H5ClN4O4 — CID 82864487

IUPAC1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc([N+](=O)[O-])c(Cl)c2)nn1
InChIInChI=1S/C9H5ClN4O4/c10-6-3-5(1-2-8(6)14(17)18)13-4-7(9(15)16)11-12-13/h1-4H,(H,15,16)
InChIKeyHEDILBSCXMUKFC-UHFFFAOYSA-N
MW268.62 g/mol
LogP1.53
Rot. Bonds3

About 1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid

1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid (PubChem CID 82864487) has the molecular formula C9H5ClN4O4 and a molecular weight of 268.62 g/mol. Its IUPAC name is 1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid
PubChem CID82864487
Molecular FormulaC9H5ClN4O4
Molecular Weight268.62 g/mol
Exact Mass268.00
IUPAC Name1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc([N+](=O)[O-])c(Cl)c2)nn1
InChIInChI=1S/C9H5ClN4O4/c10-6-3-5(1-2-8(6)14(17)18)13-4-7(9(15)16)11-12-13/h1-4H,(H,15,16)
InChIKeyHEDILBSCXMUKFC-UHFFFAOYSA-N
XLogP1.53
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.62
LogP ≤ 51.53
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'}

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Related Compounds

2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid
CID 107461208
1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid
CID 82864853
3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460537
1-(3-chloro-4-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 82865004
1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 82865897
1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid
CID 104757841
N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 82866145
methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241294
1-[(4-chloro-2-nitrophenyl)methyl]triazole-4-carboxylic acid
CID 55135385
4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401161
4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401160
ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241367

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid (CID 82864487) is 1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid is O=C(O)c1cn(-c2ccc([N+](=O)[O-])c(Cl)c2)nn1.
What is the InChIKey of 1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid?
The InChIKey is HEDILBSCXMUKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4O4/c10-6-3-5(1-2-8(6)14(17)18)13-4-7(9(15)16)11-12-13/h1-4H,(H,15,16).
What are the key properties of 1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid?
1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid has a molecular weight of 268.62 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82864487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).