3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid

C11H13N5O4S — CID 106281112

IUPAC3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
SMILESCC(NS(=O)(=O)c1ccc(C(=O)O)cc1N)c1ncn[nH]1
InChIInChI=1S/C11H13N5O4S/c1-6(10-13-5-14-15-10)16-21(19,20)9-3-2-7(11(17)18)4-8(9)12/h2-6,16H,12H2,1H3,(H,17,18)(H,13,14,15)
InChIKeyPYOZBUUPJYLMBL-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.12
Rot. Bonds5

About 3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid

3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid (PubChem CID 106281112) has the molecular formula C11H13N5O4S and a molecular weight of 311.32 g/mol. Its IUPAC name is 3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
PubChem CID106281112
Molecular FormulaC11H13N5O4S
Molecular Weight311.32 g/mol
Exact Mass311.07
IUPAC Name3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
SMILESCC(NS(=O)(=O)c1ccc(C(=O)O)cc1N)c1ncn[nH]1
InChIInChI=1S/C11H13N5O4S/c1-6(10-13-5-14-15-10)16-21(19,20)9-3-2-7(11(17)18)4-8(9)12/h2-6,16H,12H2,1H3,(H,17,18)(H,13,14,15)
InChIKeyPYOZBUUPJYLMBL-UHFFFAOYSA-N
XLogP0.12
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281114
2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281139
3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid
CID 100688428
2-hydroxy-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
CID 106281481
5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 106281469
5-amino-2-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281132
2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide
CID 106283959
3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid
CID 81471128
3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283475
3-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-sulfonamide
CID 106283511
2,5-dimethyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]furan-3-carboxylic acid
CID 104655208
4-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283902

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid (CID 106281112) is 3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid is CC(NS(=O)(=O)c1ccc(C(=O)O)cc1N)c1ncn[nH]1.
What is the InChIKey of 3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid?
The InChIKey is PYOZBUUPJYLMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4S/c1-6(10-13-5-14-15-10)16-21(19,20)9-3-2-7(11(17)18)4-8(9)12/h2-6,16H,12H2,1H3,(H,17,18)(H,13,14,15).
What are the key properties of 3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid?
3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid has a molecular weight of 311.32 g/mol, XLogP of 0.12, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 106281112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).