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

C11H9ClN4O4 — CID 107460537

IUPAC3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccc([N+](=O)[O-])c(Cl)c2)nn1
InChIInChI=1S/C11H9ClN4O4/c12-9-5-8(2-3-10(9)16(19)20)15-6-7(13-14-15)1-4-11(17)18/h2-3,5-6H,1,4H2,(H,17,18)
InChIKeyZMLOUAVIJHLRHS-UHFFFAOYSA-N
MW296.67 g/mol
LogP1.85
Rot. Bonds5

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

3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid (PubChem CID 107460537) has the molecular formula C11H9ClN4O4 and a molecular weight of 296.67 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid
PubChem CID107460537
Molecular FormulaC11H9ClN4O4
Molecular Weight296.67 g/mol
Exact Mass296.03
IUPAC Name3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccc([N+](=O)[O-])c(Cl)c2)nn1
InChIInChI=1S/C11H9ClN4O4/c12-9-5-8(2-3-10(9)16(19)20)15-6-7(13-14-15)1-4-11(17)18/h2-3,5-6H,1,4H2,(H,17,18)
InChIKeyZMLOUAVIJHLRHS-UHFFFAOYSA-N
XLogP1.85
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 51.85
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
3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid
CID 107613372
1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid
CID 82864487
3-[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460478
4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401160
3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369407
2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol
CID 82843995
N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 82866145
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460470
4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401161
3-[1-(3-hydroxyphenyl)triazol-4-yl]propanoic acid
CID 82369403

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid (CID 107460537) is 3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid is O=C(O)CCc1cn(-c2ccc([N+](=O)[O-])c(Cl)c2)nn1.
What is the InChIKey of 3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid?
The InChIKey is ZMLOUAVIJHLRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O4/c12-9-5-8(2-3-10(9)16(19)20)15-6-7(13-14-15)1-4-11(17)18/h2-3,5-6H,1,4H2,(H,17,18).
What are the key properties of 3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid?
3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid has a molecular weight of 296.67 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).