ethyl 7-[(4-fluorophenyl)sulfonylamino]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C15H14FN5O4S2 — CID 3770734

IUPACethyl 7-[(4-fluorophenyl)sulfonylamino]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(SC)nn2c1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H14FN5O4S2/c1-3-25-13(22)11-8-17-14-18-15(26-2)19-21(14)12(11)20-27(23,24)10-6-4-9(16)5-7-10/h4-8,20H,3H2,1-2H3
InChIKeyWWHPXPBRBWRVHC-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.96
Rot. Bonds6

About ethyl 7-[(4-fluorophenyl)sulfonylamino]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-[(4-fluorophenyl)sulfonylamino]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3770734) has the molecular formula C15H14FN5O4S2 and a molecular weight of 411.44 g/mol. Its IUPAC name is ethyl 7-[(4-fluorophenyl)sulfonylamino]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(4-fluorophenyl)sulfonylamino]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3770734
Molecular FormulaC15H14FN5O4S2
Molecular Weight411.44 g/mol
Exact Mass411.05
IUPAC Nameethyl 7-[(4-fluorophenyl)sulfonylamino]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(SC)nn2c1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H14FN5O4S2/c1-3-25-13(22)11-8-17-14-18-15(26-2)19-21(14)12(11)20-27(23,24)10-6-4-9(16)5-7-10/h4-8,20H,3H2,1-2H3
InChIKeyWWHPXPBRBWRVHC-UHFFFAOYSA-N
XLogP1.96
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 1-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyrazole-4-carboxylate
CID 3755116
ethyl 5-[(4-fluorophenyl)sulfonylamino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108783937
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
ethyl 2-chloro-4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 38011078
ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 20913925
ethyl 7-amino-2-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 28740744
ethyl N-(4-fluorophenyl)sulfonylcarbamate
CID 19693765
ethyl 5-[(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxylate
CID 5065328
ethyl 2-ethyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 16583864
ethyl 1-(4-fluorophenyl)-5-[(2-fluorophenyl)sulfonylamino]pyrazole-4-carboxylate
CID 171777335
ethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate
CID 138994554
ethyl 2-(hydroxymethyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 66490634

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(4-fluorophenyl)sulfonylamino]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-[(4-fluorophenyl)sulfonylamino]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 3770734) is ethyl 7-[(4-fluorophenyl)sulfonylamino]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-[(4-fluorophenyl)sulfonylamino]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-[(4-fluorophenyl)sulfonylamino]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2nc(SC)nn2c1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 7-[(4-fluorophenyl)sulfonylamino]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is WWHPXPBRBWRVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O4S2/c1-3-25-13(22)11-8-17-14-18-15(26-2)19-21(14)12(11)20-27(23,24)10-6-4-9(16)5-7-10/h4-8,20H,3H2,1-2H3.
What are the key properties of ethyl 7-[(4-fluorophenyl)sulfonylamino]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-[(4-fluorophenyl)sulfonylamino]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(4-fluorophenyl)sulfonylamino]-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3770734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).