5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid

C12H12FN5O3 — CID 106283385

IUPAC5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1ccc(F)cc1C(=O)O)c1ncn[nH]1
InChIInChI=1S/C12H12FN5O3/c1-6(10-14-5-15-18-10)16-12(21)17-9-3-2-7(13)4-8(9)11(19)20/h2-6H,1H3,(H,19,20)(H,14,15,18)(H2,16,17,21)
InChIKeyGILJKVRWMVQTJL-UHFFFAOYSA-N
MW293.26 g/mol
LogP1.52
Rot. Bonds4

About 5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid

5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid (PubChem CID 106283385) has the molecular formula C12H12FN5O3 and a molecular weight of 293.26 g/mol. Its IUPAC name is 5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
PubChem CID106283385
Molecular FormulaC12H12FN5O3
Molecular Weight293.26 g/mol
Exact Mass293.09
IUPAC Name5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1ccc(F)cc1C(=O)O)c1ncn[nH]1
InChIInChI=1S/C12H12FN5O3/c1-6(10-14-5-15-18-10)16-12(21)17-9-3-2-7(13)4-8(9)11(19)20/h2-6H,1H3,(H,19,20)(H,14,15,18)(H2,16,17,21)
InChIKeyGILJKVRWMVQTJL-UHFFFAOYSA-N
XLogP1.52
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid (CID 106283385) is 5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid is CC(NC(=O)Nc1ccc(F)cc1C(=O)O)c1ncn[nH]1.
What is the InChIKey of 5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid?
The InChIKey is GILJKVRWMVQTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O3/c1-6(10-14-5-15-18-10)16-12(21)17-9-3-2-7(13)4-8(9)11(19)20/h2-6H,1H3,(H,19,20)(H,14,15,18)(H2,16,17,21).
What are the key properties of 5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid?
5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid has a molecular weight of 293.26 g/mol, XLogP of 1.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106283385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).