ethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate

C13H16N4O4S — CID 44603089

IUPACethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(NS(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C13H16N4O4S/c1-4-21-13(18)12-10(3)17(15-14-12)16-22(19,20)11-7-5-9(2)6-8-11/h5-8,16H,4H2,1-3H3
InChIKeyWURWSMFTQCAXFR-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.00
Rot. Bonds5

About ethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate

ethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate (PubChem CID 44603089) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is ethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate
PubChem CID44603089
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Nameethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(NS(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C13H16N4O4S/c1-4-21-13(18)12-10(3)17(15-14-12)16-22(19,20)11-7-5-9(2)6-8-11/h5-8,16H,4H2,1-3H3
InChIKeyWURWSMFTQCAXFR-UHFFFAOYSA-N
XLogP1.00
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-amino-4-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate
CID 25045668
ethyl 1-(2,5-dichloroanilino)-5-methyltriazole-4-carboxylate
CID 139196984
N-(5-acetyl-3-ethyltriazol-4-yl)-4-methylbenzenesulfonamide
CID 135052060
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate
CID 110453940
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167
ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate
CID 15329045
ethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate
CID 169372608
(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 119126274
diethyl 4-(4-methylphenyl)sulfonyl-3-[(4-methylphenyl)sulfonylamino]imidazo[1,2-a]indole-1,2-dicarboxylate
CID 139200767
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate (CID 44603089) is ethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate is CCOC(=O)c1nnn(NS(=O)(=O)c2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate?
The InChIKey is WURWSMFTQCAXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-4-21-13(18)12-10(3)17(15-14-12)16-22(19,20)11-7-5-9(2)6-8-11/h5-8,16H,4H2,1-3H3.
What are the key properties of ethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate?
ethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate has a molecular weight of 324.36 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate is sourced from PubChem (CID 44603089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).