4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid

C12H13FN4O2 — CID 107453283

IUPAC4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNCCn2ccnn2)c1
InChIInChI=1S/C12H13FN4O2/c13-11-2-1-9(12(18)19)7-10(11)8-14-3-5-17-6-4-15-16-17/h1-2,4,6-7,14H,3,5,8H2,(H,18,19)
InChIKeyNSGOSLZEMWEYPT-UHFFFAOYSA-N
MW264.26 g/mol
LogP0.91
Rot. Bonds6

About 4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid

4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid (PubChem CID 107453283) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is 4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
PubChem CID107453283
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Name4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNCCn2ccnn2)c1
InChIInChI=1S/C12H13FN4O2/c13-11-2-1-9(12(18)19)7-10(11)8-14-3-5-17-6-4-15-16-17/h1-2,4,6-7,14H,3,5,8H2,(H,18,19)
InChIKeyNSGOSLZEMWEYPT-UHFFFAOYSA-N
XLogP0.91
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
CID 103263491
4-fluoro-2-[[2-(triazol-1-yl)ethylamino]methyl]benzonitrile
CID 107904778
4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid
CID 106419858
3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
CID 113291663
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid
CID 114148481
4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid
CID 107453302
1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103243191
4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid
CID 107453041
4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid
CID 107453066
3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid
CID 107452413
N'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide
CID 114483081

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid (CID 107453283) is 4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid is O=C(O)c1ccc(F)c(CNCCn2ccnn2)c1.
What is the InChIKey of 4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid?
The InChIKey is NSGOSLZEMWEYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c13-11-2-1-9(12(18)19)7-10(11)8-14-3-5-17-6-4-15-16-17/h1-2,4,6-7,14H,3,5,8H2,(H,18,19).
What are the key properties of 4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid?
4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid has a molecular weight of 264.26 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 107453283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).