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

C12H14N4O4S — CID 64548188

IUPAC2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)NCCc1ncn[nH]1
InChIInChI=1S/C12H14N4O4S/c1-8-9(12(17)18)3-2-4-10(8)21(19,20)15-6-5-11-13-7-14-16-11/h2-4,7,15H,5-6H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyGUWOBVAXPYJEEQ-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.33
Rot. Bonds6

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

2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid (PubChem CID 64548188) has the molecular formula C12H14N4O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
PubChem CID64548188
Molecular FormulaC12H14N4O4S
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC Name2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)NCCc1ncn[nH]1
InChIInChI=1S/C12H14N4O4S/c1-8-9(12(17)18)3-2-4-10(8)21(19,20)15-6-5-11-13-7-14-16-11/h2-4,7,15H,5-6H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyGUWOBVAXPYJEEQ-UHFFFAOYSA-N
XLogP0.33
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid
CID 64512210
2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
CID 103962550
3-[2-(furan-2-yl)ethylsulfamoyl]-2-methylbenzoic acid
CID 63743675
3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid
CID 63742484
3-(but-3-enylsulfamoyl)-2-methylbenzoic acid
CID 113465362
3-(3-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 55230128
3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120528
3-(cyanomethylsulfamoyl)-2-methylbenzoic acid
CID 63743988
2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64530073
5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 113392058
6-(ethylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 64524954
2-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]propanoic acid
CID 64547817

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid (CID 64548188) is 2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)NCCc1ncn[nH]1.
What is the InChIKey of 2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid?
The InChIKey is GUWOBVAXPYJEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-8-9(12(17)18)3-2-4-10(8)21(19,20)15-6-5-11-13-7-14-16-11/h2-4,7,15H,5-6H2,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid?
2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid has a molecular weight of 310.33 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 64548188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).