3-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]benzoic acid

C11H11BrN4O4S — CID 106465737

IUPAC3-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]benzoic acid
SMILESCn1nnc(Br)c1S(=O)(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C11H11BrN4O4S/c1-16-10(9(12)14-15-16)21(19,20)13-6-7-3-2-4-8(5-7)11(17)18/h2-5,13H,6H2,1H3,(H,17,18)
InChIKeyFGJPKPXTHRABNR-UHFFFAOYSA-N
MW375.20 g/mol
LogP0.75
Rot. Bonds5

About 3-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]benzoic acid

3-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]benzoic acid (PubChem CID 106465737) has the molecular formula C11H11BrN4O4S and a molecular weight of 375.20 g/mol. Its IUPAC name is 3-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]benzoic acid
PubChem CID106465737
Molecular FormulaC11H11BrN4O4S
Molecular Weight375.20 g/mol
Exact Mass373.97
IUPAC Name3-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]benzoic acid
SMILESCn1nnc(Br)c1S(=O)(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C11H11BrN4O4S/c1-16-10(9(12)14-15-16)21(19,20)13-6-7-3-2-4-8(5-7)11(17)18/h2-5,13H,6H2,1H3,(H,17,18)
InChIKeyFGJPKPXTHRABNR-UHFFFAOYSA-N
XLogP0.75
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]benzoic acid (CID 106465737) is 3-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]benzoic acid is Cn1nnc(Br)c1S(=O)(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]benzoic acid?
The InChIKey is FGJPKPXTHRABNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O4S/c1-16-10(9(12)14-15-16)21(19,20)13-6-7-3-2-4-8(5-7)11(17)18/h2-5,13H,6H2,1H3,(H,17,18).
What are the key properties of 3-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]benzoic acid?
3-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]benzoic acid has a molecular weight of 375.20 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 106465737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).