3-[(2-fluorobenzoyl)-(1H-1,2,4-triazol-5-yl)amino]propanoic acid

C12H11FN4O3 — CID 82321614

IUPAC3-[(2-fluorobenzoyl)-(1H-1,2,4-triazol-5-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1ccccc1F)c1ncn[nH]1
InChIInChI=1S/C12H11FN4O3/c13-9-4-2-1-3-8(9)11(20)17(6-5-10(18)19)12-14-7-15-16-12/h1-4,7H,5-6H2,(H,18,19)(H,14,15,16)
InChIKeyXWAJKRXOOKIQDB-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.07
Rot. Bonds5

About 3-[(2-fluorobenzoyl)-(1H-1,2,4-triazol-5-yl)amino]propanoic acid

3-[(2-fluorobenzoyl)-(1H-1,2,4-triazol-5-yl)amino]propanoic acid (PubChem CID 82321614) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 3-[(2-fluorobenzoyl)-(1H-1,2,4-triazol-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-fluorobenzoyl)-(1H-1,2,4-triazol-5-yl)amino]propanoic acid
PubChem CID82321614
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name3-[(2-fluorobenzoyl)-(1H-1,2,4-triazol-5-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1ccccc1F)c1ncn[nH]1
InChIInChI=1S/C12H11FN4O3/c13-9-4-2-1-3-8(9)11(20)17(6-5-10(18)19)12-14-7-15-16-12/h1-4,7H,5-6H2,(H,18,19)(H,14,15,16)
InChIKeyXWAJKRXOOKIQDB-UHFFFAOYSA-N
XLogP1.07
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid
CID 82324752
3-[(2-fluorobenzoyl)-(2-hydroxyethyl)amino]propanoic acid
CID 82324750
3-[cyclopropyl-(2-fluorobenzoyl)amino]propanoic acid
CID 54926357
3-[3-cyclohexylpropanoyl(1H-1,2,4-triazol-5-yl)amino]propanoic acid
CID 82321868
3-[3-(dimethylamino)propyl-(2-fluorobenzoyl)amino]propanoic acid
CID 82324770
2-fluoro-N-[2-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-2-oxoethyl]benzamide
CID 64510490
N-(2-aminoethyl)-2-fluoro-N-(4-fluorophenyl)benzamide
CID 28769276
3-[2-fluoro-N-(pyridine-4-carbonyl)anilino]propanoic acid
CID 82321705
8-[(2-fluorobenzoyl)amino]octanoic acid;molecular hydrogen
CID 157344175
N-bromo-2-fluoro-N-(pyrimidin-2-ylmethyl)benzamide
CID 118049787
N-(cyanomethyl)-2-fluoro-N-phenylbenzamide
CID 82131953
2-fluoro-N-phenyl-N-prop-2-enylbenzamide
CID 78795026

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorobenzoyl)-(1H-1,2,4-triazol-5-yl)amino]propanoic acid?
The IUPAC name of 3-[(2-fluorobenzoyl)-(1H-1,2,4-triazol-5-yl)amino]propanoic acid (CID 82321614) is 3-[(2-fluorobenzoyl)-(1H-1,2,4-triazol-5-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-fluorobenzoyl)-(1H-1,2,4-triazol-5-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2-fluorobenzoyl)-(1H-1,2,4-triazol-5-yl)amino]propanoic acid is O=C(O)CCN(C(=O)c1ccccc1F)c1ncn[nH]1.
What is the InChIKey of 3-[(2-fluorobenzoyl)-(1H-1,2,4-triazol-5-yl)amino]propanoic acid?
The InChIKey is XWAJKRXOOKIQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c13-9-4-2-1-3-8(9)11(20)17(6-5-10(18)19)12-14-7-15-16-12/h1-4,7H,5-6H2,(H,18,19)(H,14,15,16).
What are the key properties of 3-[(2-fluorobenzoyl)-(1H-1,2,4-triazol-5-yl)amino]propanoic acid?
3-[(2-fluorobenzoyl)-(1H-1,2,4-triazol-5-yl)amino]propanoic acid has a molecular weight of 278.24 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorobenzoyl)-(1H-1,2,4-triazol-5-yl)amino]propanoic acid is sourced from PubChem (CID 82321614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).