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

C16H14F4N4O2S — CID 135930747

IUPACethyl 7-(2-fluorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)Nc2nc(SC)nn2C1c1ccccc1F
InChIInChI=1S/C16H14F4N4O2S/c1-3-26-13(25)10-11(8-6-4-5-7-9(8)17)24-14(22-15(23-24)27-2)21-12(10)16(18,19)20/h4-7,11H,3H2,1-2H3,(H,21,22,23)
InChIKeyBJEWEOKVPQDUAO-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.53
Rot. Bonds4

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

ethyl 7-(2-fluorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135930747) has the molecular formula C16H14F4N4O2S and a molecular weight of 402.37 g/mol. Its IUPAC name is ethyl 7-(2-fluorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-fluorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135930747
Molecular FormulaC16H14F4N4O2S
Molecular Weight402.37 g/mol
Exact Mass402.08
IUPAC Nameethyl 7-(2-fluorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)Nc2nc(SC)nn2C1c1ccccc1F
InChIInChI=1S/C16H14F4N4O2S/c1-3-26-13(25)10-11(8-6-4-5-7-9(8)17)24-14(22-15(23-24)27-2)21-12(10)16(18,19)20/h4-7,11H,3H2,1-2H3,(H,21,22,23)
InChIKeyBJEWEOKVPQDUAO-UHFFFAOYSA-N
XLogP3.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 7-(4-chlorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930719
ethyl (7S)-5-methyl-7-(2-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136761695
ethyl 7-(2-fluorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 141287709
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135663221
ethyl 7-naphthalen-1-yl-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135959875
ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136761696
(7R)-7-(2-fluorophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136880284
ethyl 5-methyl-7-(2-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135736146
ethyl 7-(3-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572864
ethyl (7S)-5-(chloromethyl)-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 139074026
ethyl (7R)-2-benzylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136824362
ethyl (7S)-7-(2-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136761652

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-fluorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(2-fluorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135930747) is ethyl 7-(2-fluorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(2-fluorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(2-fluorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C(F)(F)F)Nc2nc(SC)nn2C1c1ccccc1F.
What is the InChIKey of ethyl 7-(2-fluorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is BJEWEOKVPQDUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4O2S/c1-3-26-13(25)10-11(8-6-4-5-7-9(8)17)24-14(22-15(23-24)27-2)21-12(10)16(18,19)20/h4-7,11H,3H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 7-(2-fluorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(2-fluorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 402.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-fluorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135930747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).