3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid

C11H9FN4O3 — CID 113291663

IUPAC3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
SMILESO=C(Cn1ccnn1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H9FN4O3/c12-8-5-7(11(18)19)1-2-9(8)14-10(17)6-16-4-3-13-15-16/h1-5H,6H2,(H,14,17)(H,18,19)
InChIKeyPXCVVUBUODBBFP-UHFFFAOYSA-N
MW264.22 g/mol
LogP0.75
Rot. Bonds4

About 3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid

3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid (PubChem CID 113291663) has the molecular formula C11H9FN4O3 and a molecular weight of 264.22 g/mol. Its IUPAC name is 3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
PubChem CID113291663
Molecular FormulaC11H9FN4O3
Molecular Weight264.22 g/mol
Exact Mass264.07
IUPAC Name3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
SMILESO=C(Cn1ccnn1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H9FN4O3/c12-8-5-7(11(18)19)1-2-9(8)14-10(17)6-16-4-3-13-15-16/h1-5H,6H2,(H,14,17)(H,18,19)
InChIKeyPXCVVUBUODBBFP-UHFFFAOYSA-N
XLogP0.75
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-difluoro-3-pyridinyl)-2-(triazol-1-yl)acetamide
CID 103097798
N-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide
CID 43111903
3-chloro-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
CID 115348267
4-[[2-(ethylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187790
3-fluoro-4-[(2-phenylacetyl)amino]benzoic acid
CID 63190262
4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid
CID 168520110
N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide
CID 115348470
N-[5-chloro-2-(propylamino)phenyl]-2-(triazol-1-yl)acetamide
CID 75448832
4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
CID 107453283
3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid
CID 112555172
3-[[2-(triazol-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
CID 115348197
2-methyl-5-[[2-(triazol-1-yl)acetyl]amino]benzoic acid
CID 113291668

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid (CID 113291663) is 3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid is O=C(Cn1ccnn1)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid?
The InChIKey is PXCVVUBUODBBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O3/c12-8-5-7(11(18)19)1-2-9(8)14-10(17)6-16-4-3-13-15-16/h1-5H,6H2,(H,14,17)(H,18,19).
What are the key properties of 3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid?
3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid has a molecular weight of 264.22 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-(triazol-1-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 113291663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).