4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid

C10H10N4O4S — CID 63664993

IUPAC4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C10H10N4O4S/c15-9(16)8-3-1-7(2-4-8)5-19(17,18)14-10-11-6-12-13-10/h1-4,6H,5H2,(H,15,16)(H2,11,12,13,14)
InChIKeyNFGSUYXEZYGKSD-UHFFFAOYSA-N
MW282.28 g/mol
LogP0.44
Rot. Bonds5

About 4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid

4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid (PubChem CID 63664993) has the molecular formula C10H10N4O4S and a molecular weight of 282.28 g/mol. Its IUPAC name is 4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid
PubChem CID63664993
Molecular FormulaC10H10N4O4S
Molecular Weight282.28 g/mol
Exact Mass282.04
IUPAC Name4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C10H10N4O4S/c15-9(16)8-3-1-7(2-4-8)5-19(17,18)14-10-11-6-12-13-10/h1-4,6H,5H2,(H,15,16)(H2,11,12,13,14)
InChIKeyNFGSUYXEZYGKSD-UHFFFAOYSA-N
XLogP0.44
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid?
The IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid (CID 63664993) is 4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid.
What is the SMILES notation for 4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid?
The canonical SMILES for 4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid is O=C(O)c1ccc(CS(=O)(=O)Nc2ncn[nH]2)cc1.
What is the InChIKey of 4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid?
The InChIKey is NFGSUYXEZYGKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S/c15-9(16)8-3-1-7(2-4-8)5-19(17,18)14-10-11-6-12-13-10/h1-4,6H,5H2,(H,15,16)(H2,11,12,13,14).
What are the key properties of 4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid?
4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid has a molecular weight of 282.28 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid is sourced from PubChem (CID 63664993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).