2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid

C10H7FN4O4 — CID 107461230

IUPAC2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(-c2cc(F)cc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C10H7FN4O4/c11-6-1-8(4-9(2-6)15(18)19)14-5-7(12-13-14)3-10(16)17/h1-2,4-5H,3H2,(H,16,17)
InChIKeyMOANMEJXDDVVFS-UHFFFAOYSA-N
MW266.19 g/mol
LogP0.94
Rot. Bonds4

About 2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid

2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid (PubChem CID 107461230) has the molecular formula C10H7FN4O4 and a molecular weight of 266.19 g/mol. Its IUPAC name is 2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid
PubChem CID107461230
Molecular FormulaC10H7FN4O4
Molecular Weight266.19 g/mol
Exact Mass266.05
IUPAC Name2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(-c2cc(F)cc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C10H7FN4O4/c11-6-1-8(4-9(2-6)15(18)19)14-5-7(12-13-14)3-10(16)17/h1-2,4-5H,3H2,(H,16,17)
InChIKeyMOANMEJXDDVVFS-UHFFFAOYSA-N
XLogP0.94
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 50.94
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'}

Analyze 2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107335706
2-[1-(4-fluorophenyl)triazol-4-yl]acetic acid
CID 83642133
2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid
CID 107461208
2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid
CID 107461204
2-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]acetic acid
CID 107461214
4-(bromomethyl)-1-(3,5-difluorophenyl)triazole
CID 62402108
3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107461029
2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658097
2-[1-(2-chloro-5-fluorophenyl)triazol-4-yl]acetic acid
CID 107528876
2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid
CID 107626227
1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole
CID 107370651
[1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate
CID 146036331

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid (CID 107461230) is 2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid is O=C(O)Cc1cn(-c2cc(F)cc([N+](=O)[O-])c2)nn1.
What is the InChIKey of 2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid?
The InChIKey is MOANMEJXDDVVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN4O4/c11-6-1-8(4-9(2-6)15(18)19)14-5-7(12-13-14)3-10(16)17/h1-2,4-5H,3H2,(H,16,17).
What are the key properties of 2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid?
2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid has a molecular weight of 266.19 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 107461230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).