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

C14H11ClFN5O5S — CID 22235201

IUPAC3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid
SMILESCCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)O)nn12
InChIInChI=1S/C14H11ClFN5O5S/c1-2-26-14-17-9(16)6-10-18-13(19-21(10)14)27(24,25)20-11-7(12(22)23)4-3-5-8(11)15/h3-6,20H,2H2,1H3,(H,22,23)
InChIKeyYIANBKOBVRMNPR-UHFFFAOYSA-N
MW415.79 g/mol
LogP1.81
Rot. Bonds6

About 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid

3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid (PubChem CID 22235201) has the molecular formula C14H11ClFN5O5S and a molecular weight of 415.79 g/mol. Its IUPAC name is 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid
PubChem CID22235201
Molecular FormulaC14H11ClFN5O5S
Molecular Weight415.79 g/mol
Exact Mass415.02
IUPAC Name3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid
SMILESCCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)O)nn12
InChIInChI=1S/C14H11ClFN5O5S/c1-2-26-14-17-9(16)6-10-18-13(19-21(10)14)27(24,25)20-11-7(12(22)23)4-3-5-8(11)15/h3-6,20H,2H2,1H3,(H,22,23)
InChIKeyYIANBKOBVRMNPR-UHFFFAOYSA-N
XLogP1.81
TPSA135.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.79
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid?
The IUPAC name of 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid (CID 22235201) is 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-chloro-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)Nc3c(Cl)cccc3C(=O)O)nn12.
What is the InChIKey of 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid?
The InChIKey is YIANBKOBVRMNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN5O5S/c1-2-26-14-17-9(16)6-10-18-13(19-21(10)14)27(24,25)20-11-7(12(22)23)4-3-5-8(11)15/h3-6,20H,2H2,1H3,(H,22,23).
What are the key properties of 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid?
3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid has a molecular weight of 415.79 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 22235201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).