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

C16H14ClF3N4O2S — CID 135930719

IUPACethyl 7-(4-chlorophenyl)-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)nn2C1c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClF3N4O2S/c1-3-26-13(25)10-11(8-4-6-9(17)7-5-8)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)
InChIKeyNEVUTKUVXVBZLT-UHFFFAOYSA-N
MW418.83 g/mol
LogP4.05
Rot. Bonds4

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

ethyl 7-(4-chlorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135930719) has the molecular formula C16H14ClF3N4O2S and a molecular weight of 418.83 g/mol. Its IUPAC name is ethyl 7-(4-chlorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-chlorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135930719
Molecular FormulaC16H14ClF3N4O2S
Molecular Weight418.83 g/mol
Exact Mass418.05
IUPAC Nameethyl 7-(4-chlorophenyl)-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)nn2C1c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClF3N4O2S/c1-3-26-13(25)10-11(8-4-6-9(17)7-5-8)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)
InChIKeyNEVUTKUVXVBZLT-UHFFFAOYSA-N
XLogP4.05
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 7-(2-fluorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930747
ethyl 7-(3-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572864
methyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1254215
ethyl (7S)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135878559
ethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930738
ethyl 7-(4-chlorophenyl)-5-methyl-2-pentylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572539
ethyl 7-(4-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572861
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)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137090227
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4604446
ethyl (7S)-5-methyl-7-(2-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136761695
methyl (7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842636

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(4-chlorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135930719) is ethyl 7-(4-chlorophenyl)-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-(4-chlorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(4-chlorophenyl)-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)nn2C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 7-(4-chlorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NEVUTKUVXVBZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O2S/c1-3-26-13(25)10-11(8-4-6-9(17)7-5-8)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-(4-chlorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(4-chlorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 418.83 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-chlorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135930719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).