2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid

C10H7BrN4O4S — CID 115571544

IUPAC2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2nccnn2)ccc1Br
InChIInChI=1S/C10H7BrN4O4S/c11-8-2-1-6(5-7(8)9(16)17)20(18,19)15-10-12-3-4-13-14-10/h1-5H,(H,16,17)(H,12,14,15)
InChIKeyBPDLELHOEJGVFA-UHFFFAOYSA-N
MW359.16 g/mol
LogP1.13
Rot. Bonds4

About 2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid

2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid (PubChem CID 115571544) has the molecular formula C10H7BrN4O4S and a molecular weight of 359.16 g/mol. Its IUPAC name is 2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
PubChem CID115571544
Molecular FormulaC10H7BrN4O4S
Molecular Weight359.16 g/mol
Exact Mass357.94
IUPAC Name2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2nccnn2)ccc1Br
InChIInChI=1S/C10H7BrN4O4S/c11-8-2-1-6(5-7(8)9(16)17)20(18,19)15-10-12-3-4-13-14-10/h1-5H,(H,16,17)(H,12,14,15)
InChIKeyBPDLELHOEJGVFA-UHFFFAOYSA-N
XLogP1.13
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)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

Related Compounds

2-methoxy-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
CID 114387105
4-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
CID 114387082
2-bromo-5-(hydroxysulfamoyl)benzoic acid
CID 78908716
2-bromo-5-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid
CID 116794837
2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 103962224
2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420745
2-methoxy-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 43323984
2,4-dibromo-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 114389146
3-(aminomethyl)-4-fluoro-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 114387255
4-methoxy-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
CID 115571542
2-bromo-5-[[(2R)-2-hydroxypropyl]sulfamoyl]benzoic acid
CID 107216066
2-bromo-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215449

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid?
The IUPAC name of 2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid (CID 115571544) is 2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)Nc2nccnn2)ccc1Br.
What is the InChIKey of 2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid?
The InChIKey is BPDLELHOEJGVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4O4S/c11-8-2-1-6(5-7(8)9(16)17)20(18,19)15-10-12-3-4-13-14-10/h1-5H,(H,16,17)(H,12,14,15).
What are the key properties of 2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid?
2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid has a molecular weight of 359.16 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 115571544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).