methyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]benzoate

C11H12N4O4S — CID 79028841

IUPACmethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2n[nH]c(C)n2)cc1
InChIInChI=1S/C11H12N4O4S/c1-7-12-11(14-13-7)15-20(17,18)9-5-3-8(4-6-9)10(16)19-2/h3-6H,1-2H3,(H2,12,13,14,15)
InChIKeyZVMCVLCAIZOASP-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.70
Rot. Bonds4

About methyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]benzoate

methyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]benzoate (PubChem CID 79028841) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is methyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]benzoate
PubChem CID79028841
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Namemethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2n[nH]c(C)n2)cc1
InChIInChI=1S/C11H12N4O4S/c1-7-12-11(14-13-7)15-20(17,18)9-5-3-8(4-6-9)10(16)19-2/h3-6H,1-2H3,(H2,12,13,14,15)
InChIKeyZVMCVLCAIZOASP-UHFFFAOYSA-N
XLogP0.70
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate
CID 25040669
methyl 4-[(4-methyl-1H-pyrazol-5-yl)sulfamoyl]benzoate
CID 115631180
methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 1187341
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
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methyl 4-[(4-ethylphenyl)sulfamoyl]benzoate
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methyl 4-(1H-indazol-5-ylsulfamoyl)benzoate
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methyl 4-[(4-acetamidophenyl)sulfonylamino]benzoate
CID 669173
4-(dimethylsulfamoyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 78928138
methyl 4-[(3,5-dichlorophenyl)sulfamoyl]benzoate
CID 24509913
methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate
CID 60983083
2,5-difluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 79028842
4,5-dimethoxy-2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 79027360

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]benzoate (CID 79028841) is methyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)Nc2n[nH]c(C)n2)cc1.
What is the InChIKey of methyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]benzoate?
The InChIKey is ZVMCVLCAIZOASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-7-12-11(14-13-7)15-20(17,18)9-5-3-8(4-6-9)10(16)19-2/h3-6H,1-2H3,(H2,12,13,14,15).
What are the key properties of methyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]benzoate?
methyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]benzoate has a molecular weight of 296.31 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 79028841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).