2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid

C14H12FN5O5S — CID 141126411

IUPAC2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid
SMILESCCOc1nc(F)cc2nc(S(=O)(=O)Nc3ccccc3C(=O)O)nn12
InChIInChI=1S/C14H12FN5O5S/c1-2-25-14-16-10(15)7-11-17-13(18-20(11)14)26(23,24)19-9-6-4-3-5-8(9)12(21)22/h3-7,19H,2H2,1H3,(H,21,22)
InChIKeyXLDIVOTXXHBMKY-UHFFFAOYSA-N
MW381.35 g/mol
LogP1.16
Rot. Bonds6

About 2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid

2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid (PubChem CID 141126411) has the molecular formula C14H12FN5O5S and a molecular weight of 381.35 g/mol. Its IUPAC name is 2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid
PubChem CID141126411
Molecular FormulaC14H12FN5O5S
Molecular Weight381.35 g/mol
Exact Mass381.05
IUPAC Name2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid
SMILESCCOc1nc(F)cc2nc(S(=O)(=O)Nc3ccccc3C(=O)O)nn12
InChIInChI=1S/C14H12FN5O5S/c1-2-25-14-16-10(15)7-11-17-13(18-20(11)14)26(23,24)19-9-6-4-3-5-8(9)12(21)22/h3-7,19H,2H2,1H3,(H,21,22)
InChIKeyXLDIVOTXXHBMKY-UHFFFAOYSA-N
XLogP1.16
TPSA135.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid (CID 141126411) is 2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid is CCOc1nc(F)cc2nc(S(=O)(=O)Nc3ccccc3C(=O)O)nn12.
What is the InChIKey of 2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid?
The InChIKey is XLDIVOTXXHBMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O5S/c1-2-25-14-16-10(15)7-11-17-13(18-20(11)14)26(23,24)19-9-6-4-3-5-8(9)12(21)22/h3-7,19H,2H2,1H3,(H,21,22).
What are the key properties of 2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid?
2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid has a molecular weight of 381.35 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 141126411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).