3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid

C12H11FN4O4 — CID 107461029

IUPAC3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2cc(F)cc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C12H11FN4O4/c13-9-3-8(4-11(5-9)17(20)21)6-16-7-10(14-15-16)1-2-12(18)19/h3-5,7H,1-2,6H2,(H,18,19)
InChIKeyBYZGXJSPERRVIF-UHFFFAOYSA-N
MW294.24 g/mol
LogP1.39
Rot. Bonds6

About 3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid

3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid (PubChem CID 107461029) has the molecular formula C12H11FN4O4 and a molecular weight of 294.24 g/mol. Its IUPAC name is 3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid
PubChem CID107461029
Molecular FormulaC12H11FN4O4
Molecular Weight294.24 g/mol
Exact Mass294.08
IUPAC Name3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2cc(F)cc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C12H11FN4O4/c13-9-3-8(4-11(5-9)17(20)21)6-16-7-10(14-15-16)1-2-12(18)19/h3-5,7H,1-2,6H2,(H,18,19)
InChIKeyBYZGXJSPERRVIF-UHFFFAOYSA-N
XLogP1.39
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 51.39
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-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460595
N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 115981335
3-[1-(pyridin-4-ylmethyl)triazol-4-yl]propanoic acid
CID 107460588
1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419889
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid
CID 112647609
3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460898
2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 55067377
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775
4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981184
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706
3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid
CID 115980913
3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid
CID 107460735

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid (CID 107461029) is 3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(Cc2cc(F)cc([N+](=O)[O-])c2)nn1.
What is the InChIKey of 3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is BYZGXJSPERRVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O4/c13-9-3-8(4-11(5-9)17(20)21)6-16-7-10(14-15-16)1-2-12(18)19/h3-5,7H,1-2,6H2,(H,18,19).
What are the key properties of 3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid?
3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 294.24 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107461029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).