methyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate

C11H12N4O4S — CID 25040669

IUPACmethyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(NS(=O)(=O)c2ccc(C)cc2)n[nH]1
InChIInChI=1S/C11H12N4O4S/c1-7-3-5-8(6-4-7)20(17,18)15-11-12-9(13-14-11)10(16)19-2/h3-6H,1-2H3,(H2,12,13,14,15)
InChIKeyWIDAAIXMTGBYPY-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.70
Rot. Bonds4

About methyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate

methyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 25040669) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is methyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate
PubChem CID25040669
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Namemethyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(NS(=O)(=O)c2ccc(C)cc2)n[nH]1
InChIInChI=1S/C11H12N4O4S/c1-7-3-5-8(6-4-7)20(17,18)15-11-12-9(13-14-11)10(16)19-2/h3-6H,1-2H3,(H2,12,13,14,15)
InChIKeyWIDAAIXMTGBYPY-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

Analyze methyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]benzoate
CID 79028841
methyl 1-[(4-methylphenyl)sulfonylamino]naphthalene-2-carboxylate
CID 169372846
3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid
CID 21022797
methyl 2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
CID 43624510
ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate
CID 144649558
methyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate
CID 2316100
methyl 3-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 169373285
methyl 2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372369
methyl 2,4-dichloro-3-[(4-methylphenyl)sulfonylamino]benzoate
CID 169371636
methyl 4-[(4-methyl-1H-pyrazol-5-yl)sulfamoyl]benzoate
CID 115631180
4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine
CID 162154237
3-(4-methylphenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19510274

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of methyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate (CID 25040669) is methyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for methyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate is COC(=O)c1nc(NS(=O)(=O)c2ccc(C)cc2)n[nH]1.
What is the InChIKey of methyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is WIDAAIXMTGBYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-7-3-5-8(6-4-7)20(17,18)15-11-12-9(13-14-11)10(16)19-2/h3-6H,1-2H3,(H2,12,13,14,15).
What are the key properties of methyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate?
methyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate 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 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 25040669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).