2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid

C10H7ClN4O4 — CID 107461208

IUPAC2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(-c2ccc([N+](=O)[O-])c(Cl)c2)nn1
InChIInChI=1S/C10H7ClN4O4/c11-8-4-7(1-2-9(8)15(18)19)14-5-6(12-13-14)3-10(16)17/h1-2,4-5H,3H2,(H,16,17)
InChIKeySCVTWMHLVSVYCC-UHFFFAOYSA-N
MW282.64 g/mol
LogP1.46
Rot. Bonds4

About 2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid

2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid (PubChem CID 107461208) has the molecular formula C10H7ClN4O4 and a molecular weight of 282.64 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid
PubChem CID107461208
Molecular FormulaC10H7ClN4O4
Molecular Weight282.64 g/mol
Exact Mass282.02
IUPAC Name2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(-c2ccc([N+](=O)[O-])c(Cl)c2)nn1
InChIInChI=1S/C10H7ClN4O4/c11-8-4-7(1-2-9(8)15(18)19)14-5-6(12-13-14)3-10(16)17/h1-2,4-5H,3H2,(H,16,17)
InChIKeySCVTWMHLVSVYCC-UHFFFAOYSA-N
XLogP1.46
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.64
LogP ≤ 51.46
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

3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460537
1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid
CID 82864487
4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401161
N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 82866145
4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401160
2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid
CID 107461560
2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid
CID 107461230
1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 82865897
2-[1-(4-fluorophenyl)triazol-4-yl]acetic acid
CID 83642133
1-(3-chloro-4-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 82865004
2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol
CID 82843995
1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid
CID 82864853

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid (CID 107461208) is 2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid is O=C(O)Cc1cn(-c2ccc([N+](=O)[O-])c(Cl)c2)nn1.
What is the InChIKey of 2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid?
The InChIKey is SCVTWMHLVSVYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O4/c11-8-4-7(1-2-9(8)15(18)19)14-5-6(12-13-14)3-10(16)17/h1-2,4-5H,3H2,(H,16,17).
What are the key properties of 2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid?
2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid has a molecular weight of 282.64 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 107461208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).