ethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C22H20F2N4O2S — CID 4887247

IUPACethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1cc(F)cc(F)c1
InChIInChI=1S/C22H20F2N4O2S/c1-3-30-20(29)18-13(2)25-21-26-22(31-12-14-7-5-4-6-8-14)27-28(21)19(18)15-9-16(23)11-17(24)10-15/h4-11,19H,3,12H2,1-2H3,(H,25,26,27)
InChIKeyHJNJFSBDLTVARS-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.70
Rot. Bonds6

About ethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 4887247) has the molecular formula C22H20F2N4O2S and a molecular weight of 442.49 g/mol. Its IUPAC name is ethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID4887247
Molecular FormulaC22H20F2N4O2S
Molecular Weight442.49 g/mol
Exact Mass442.13
IUPAC Nameethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1cc(F)cc(F)c1
InChIInChI=1S/C22H20F2N4O2S/c1-3-30-20(29)18-13(2)25-21-26-22(31-12-14-7-5-4-6-8-14)27-28(21)19(18)15-9-16(23)11-17(24)10-15/h4-11,19H,3,12H2,1-2H3,(H,25,26,27)
InChIKeyHJNJFSBDLTVARS-UHFFFAOYSA-N
XLogP4.70
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 7-(3,5-difluorophenyl)-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4886305
ethyl (7R)-7-(4-fluorophenyl)-5-methyl-2-[(4-phenylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136824338
ethyl 2-benzylsulfanyl-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827370
ethyl (7S)-2-benzylsulfanyl-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136878318
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
(7S)-2-benzylsulfanyl-7-(3-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711338
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 (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
ethyl 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 156787258
ethyl (7S)-7-(3-fluorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135934109
ethyl 2-benzylsulfanyl-5-methyl-7-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792900

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 4887247) is ethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is HJNJFSBDLTVARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2S/c1-3-30-20(29)18-13(2)25-21-26-22(31-12-14-7-5-4-6-8-14)27-28(21)19(18)15-9-16(23)11-17(24)10-15/h4-11,19H,3,12H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4887247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).