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

C10H9BrN4O5S — CID 106465733

IUPAC4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid
SMILESCn1nnc(Br)c1S(=O)(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H9BrN4O5S/c1-15-9(8(11)12-14-15)21(19,20)13-6-3-2-5(10(17)18)4-7(6)16/h2-4,13,16H,1H3,(H,17,18)
InChIKeyCQTYOXGUPRUOKG-UHFFFAOYSA-N
MW377.18 g/mol
LogP0.78
Rot. Bonds4

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

4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid (PubChem CID 106465733) has the molecular formula C10H9BrN4O5S and a molecular weight of 377.18 g/mol. Its IUPAC name is 4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid
PubChem CID106465733
Molecular FormulaC10H9BrN4O5S
Molecular Weight377.18 g/mol
Exact Mass375.95
IUPAC Name4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid
SMILESCn1nnc(Br)c1S(=O)(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H9BrN4O5S/c1-15-9(8(11)12-14-15)21(19,20)13-6-3-2-5(10(17)18)4-7(6)16/h2-4,13,16H,1H3,(H,17,18)
InChIKeyCQTYOXGUPRUOKG-UHFFFAOYSA-N
XLogP0.78
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(2-hydroxy-4-methylphenyl)-3-methyltriazole-4-sulfonamide
CID 106466748
4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid
CID 106465739
5-bromo-N-(4-bromo-2-ethylphenyl)-3-methyltriazole-4-sulfonamide
CID 106466685
3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide
CID 106466568
4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-N-methylbenzamide
CID 106467555
5-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-1-methylpyrazole-4-carboxylic acid
CID 106465673
3-hydroxy-4-(propan-2-ylsulfonylamino)benzoic acid
CID 60858137
4-[(4-fluorophenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 60827855
4-bromo-3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]benzoic acid
CID 106139112
N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465418
5-bromo-3-methyl-N-naphthalen-2-yltriazole-4-sulfonamide
CID 103354389
3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63244820

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid?
The IUPAC name of 4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid (CID 106465733) is 4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid is Cn1nnc(Br)c1S(=O)(=O)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid?
The InChIKey is CQTYOXGUPRUOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O5S/c1-15-9(8(11)12-14-15)21(19,20)13-6-3-2-5(10(17)18)4-7(6)16/h2-4,13,16H,1H3,(H,17,18).
What are the key properties of 4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid?
4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid has a molecular weight of 377.18 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid is sourced from PubChem (CID 106465733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).