methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate

C12H11ClN4O6S — CID 19739623

IUPACmethyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)n1nc(Cl)n(C)c1=O
InChIInChI=1S/C12H11ClN4O6S/c1-16-10(13)14-17(12(16)20)11(19)15-24(21,22)8-6-4-3-5-7(8)9(18)23-2/h3-6H,1-2H3,(H,15,19)
InChIKeyCNSFXGXTQVRAHJ-UHFFFAOYSA-N
MW374.76 g/mol
LogP-0.03
Rot. Bonds3

About methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate

methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate (PubChem CID 19739623) has the molecular formula C12H11ClN4O6S and a molecular weight of 374.76 g/mol. Its IUPAC name is methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
PubChem CID19739623
Molecular FormulaC12H11ClN4O6S
Molecular Weight374.76 g/mol
Exact Mass374.01
IUPAC Namemethyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)n1nc(Cl)n(C)c1=O
InChIInChI=1S/C12H11ClN4O6S/c1-16-10(13)14-17(12(16)20)11(19)15-24(21,22)8-6-4-3-5-7(8)9(18)23-2/h3-6H,1-2H3,(H,15,19)
InChIKeyCNSFXGXTQVRAHJ-UHFFFAOYSA-N
XLogP-0.03
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.76
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate with MolForge

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Related Compounds

CID 70172870
CID 70172870
sodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
CID 173004237
methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
CID 141457472
3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide
CID 19739624
ethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate
CID 23295713
sodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid
CID 158308999
methyl 2-[(2-aminoacetyl)sulfamoyl]benzoate
CID 68846024
methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-2-carboxylate
CID 18772484
4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 101190058
methyl 2-[(5-ethyl-3,4-dihydropyrazole-2-carbonyl)sulfamoyl]benzoate
CID 23050801
methyl 2-(phenylsulfamoyl)benzoate
CID 7939210
methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate
CID 13176579

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate (CID 19739623) is methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(=O)n1nc(Cl)n(C)c1=O.
What is the InChIKey of methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate?
The InChIKey is CNSFXGXTQVRAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O6S/c1-16-10(13)14-17(12(16)20)11(19)15-24(21,22)8-6-4-3-5-7(8)9(18)23-2/h3-6H,1-2H3,(H,15,19).
What are the key properties of methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate?
methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate has a molecular weight of 374.76 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate is sourced from PubChem (CID 19739623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).