methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate

C11H12N4O4S — CID 60983083

IUPACmethyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C11H12N4O4S/c1-19-11(16)8-2-4-9(5-3-8)20(17,18)14-6-10-12-7-13-15-10/h2-5,7,14H,6H2,1H3,(H,12,13,15)
InChIKeyCLKOPIBSWWTVAF-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.07
Rot. Bonds5

About methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate

methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate (PubChem CID 60983083) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate
PubChem CID60983083
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Namemethyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C11H12N4O4S/c1-19-11(16)8-2-4-9(5-3-8)20(17,18)14-6-10-12-7-13-15-10/h2-5,7,14H,6H2,1H3,(H,12,13,15)
InChIKeyCLKOPIBSWWTVAF-UHFFFAOYSA-N
XLogP0.07
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzamide
CID 54883543
N-[4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)phenyl]acetamide
CID 60983716
3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid
CID 102694756
3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883492
3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61111745
4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64531603
3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61253931
methyl 2-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)acetate
CID 61456841
methyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate
CID 60983211
methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 65113818
methyl 4-[(4-methoxyphenyl)methylsulfamoyl]benzoate
CID 26527056
4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013274

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate?
The IUPAC name of methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate (CID 60983083) is methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)NCc2ncn[nH]2)cc1.
What is the InChIKey of methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate?
The InChIKey is CLKOPIBSWWTVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-19-11(16)8-2-4-9(5-3-8)20(17,18)14-6-10-12-7-13-15-10/h2-5,7,14H,6H2,1H3,(H,12,13,15).
What are the key properties of methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate?
methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate has a molecular weight of 296.31 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 60983083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).