methyl 3-methyl-2-([1,2,4]triazolo[1,5-a][1,3,5]triazin-2-ylsulfonylamino)benzoate

C13H12N6O4S — CID 161276433

IUPACmethyl 3-methyl-2-([1,2,4]triazolo[1,5-a][1,3,5]triazin-2-ylsulfonylamino)benzoate
SMILESCOC(=O)c1cccc(C)c1NS(=O)(=O)c1nc2ncncn2n1
InChIInChI=1S/C13H12N6O4S/c1-8-4-3-5-9(11(20)23-2)10(8)18-24(21,22)13-16-12-15-6-14-7-19(12)17-13/h3-7,18H,1-2H3
InChIKeyVEMPIMPGVLSREI-UHFFFAOYSA-N
MW348.34 g/mol
LogP0.42
Rot. Bonds4

About methyl 3-methyl-2-([1,2,4]triazolo[1,5-a][1,3,5]triazin-2-ylsulfonylamino)benzoate

methyl 3-methyl-2-([1,2,4]triazolo[1,5-a][1,3,5]triazin-2-ylsulfonylamino)benzoate (PubChem CID 161276433) has the molecular formula C13H12N6O4S and a molecular weight of 348.34 g/mol. Its IUPAC name is methyl 3-methyl-2-([1,2,4]triazolo[1,5-a][1,3,5]triazin-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-([1,2,4]triazolo[1,5-a][1,3,5]triazin-2-ylsulfonylamino)benzoate
PubChem CID161276433
Molecular FormulaC13H12N6O4S
Molecular Weight348.34 g/mol
Exact Mass348.06
IUPAC Namemethyl 3-methyl-2-([1,2,4]triazolo[1,5-a][1,3,5]triazin-2-ylsulfonylamino)benzoate
SMILESCOC(=O)c1cccc(C)c1NS(=O)(=O)c1nc2ncncn2n1
InChIInChI=1S/C13H12N6O4S/c1-8-4-3-5-9(11(20)23-2)10(8)18-24(21,22)13-16-12-15-6-14-7-19(12)17-13/h3-7,18H,1-2H3
InChIKeyVEMPIMPGVLSREI-UHFFFAOYSA-N
XLogP0.42
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-methyl-2-([1,2,4]triazolo[1,5-a][1,3,5]triazin-2-ylsulfonylamino)benzoate with MolForge

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Related Compounds

propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate
CID 14155175
methyl 2-[(4-fluorophenyl)sulfonylamino]-3-methylbenzoate
CID 22633909
2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid
CID 43069593
N-(2-bromo-4-fluorophenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-2-sulfonamide
CID 157148835
5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 14155332
3,6-dimethyl-2-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoic acid
CID 23161484
methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate
CID 52700388
methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate
CID 43069472
2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid
CID 43069576
dimethyl 2-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 43069411
3,4-dimethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate
CID 23161477
methyl 3-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 169373285

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-([1,2,4]triazolo[1,5-a][1,3,5]triazin-2-ylsulfonylamino)benzoate?
The IUPAC name of methyl 3-methyl-2-([1,2,4]triazolo[1,5-a][1,3,5]triazin-2-ylsulfonylamino)benzoate (CID 161276433) is methyl 3-methyl-2-([1,2,4]triazolo[1,5-a][1,3,5]triazin-2-ylsulfonylamino)benzoate.
What is the SMILES notation for methyl 3-methyl-2-([1,2,4]triazolo[1,5-a][1,3,5]triazin-2-ylsulfonylamino)benzoate?
The canonical SMILES for methyl 3-methyl-2-([1,2,4]triazolo[1,5-a][1,3,5]triazin-2-ylsulfonylamino)benzoate is COC(=O)c1cccc(C)c1NS(=O)(=O)c1nc2ncncn2n1.
What is the InChIKey of methyl 3-methyl-2-([1,2,4]triazolo[1,5-a][1,3,5]triazin-2-ylsulfonylamino)benzoate?
The InChIKey is VEMPIMPGVLSREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O4S/c1-8-4-3-5-9(11(20)23-2)10(8)18-24(21,22)13-16-12-15-6-14-7-19(12)17-13/h3-7,18H,1-2H3.
What are the key properties of methyl 3-methyl-2-([1,2,4]triazolo[1,5-a][1,3,5]triazin-2-ylsulfonylamino)benzoate?
methyl 3-methyl-2-([1,2,4]triazolo[1,5-a][1,3,5]triazin-2-ylsulfonylamino)benzoate has a molecular weight of 348.34 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-([1,2,4]triazolo[1,5-a][1,3,5]triazin-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 161276433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).