ethyl (7S)-7-(4-bromophenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C21H20BrN5O2S — CID 136910772

IUPACethyl (7S)-7-(4-bromophenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCc3cccnc3)nn2[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN5O2S/c1-3-29-19(28)17-13(2)24-20-25-21(30-12-14-5-4-10-23-11-14)26-27(20)18(17)15-6-8-16(22)9-7-15/h4-11,18H,3,12H2,1-2H3,(H,24,25,26)/t18-/m0/s1
InChIKeyFKWFPVGHQAGHFW-SFHVURJKSA-N
MW486.40 g/mol
LogP4.58
Rot. Bonds6

About ethyl (7S)-7-(4-bromophenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-7-(4-bromophenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136910772) has the molecular formula C21H20BrN5O2S and a molecular weight of 486.40 g/mol. Its IUPAC name is ethyl (7S)-7-(4-bromophenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-7-(4-bromophenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136910772
Molecular FormulaC21H20BrN5O2S
Molecular Weight486.40 g/mol
Exact Mass485.05
IUPAC Nameethyl (7S)-7-(4-bromophenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCc3cccnc3)nn2[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN5O2S/c1-3-29-19(28)17-13(2)24-20-25-21(30-12-14-5-4-10-23-11-14)26-27(20)18(17)15-6-8-16(22)9-7-15/h4-11,18H,3,12H2,1-2H3,(H,24,25,26)/t18-/m0/s1
InChIKeyFKWFPVGHQAGHFW-SFHVURJKSA-N
XLogP4.58
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 7-(4-bromophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135468930
ethyl 7-(4-bromophenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936456
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 (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)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136900007
ethyl (7R)-7-(4-bromophenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136761569
ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136761847
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 (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 (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136878319
ethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4887247

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-(4-bromophenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7S)-7-(4-bromophenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136910772) is ethyl (7S)-7-(4-bromophenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7S)-7-(4-bromophenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7S)-7-(4-bromophenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3cccnc3)nn2[C@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (7S)-7-(4-bromophenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is FKWFPVGHQAGHFW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20BrN5O2S/c1-3-29-19(28)17-13(2)24-20-25-21(30-12-14-5-4-10-23-11-14)26-27(20)18(17)15-6-8-16(22)9-7-15/h4-11,18H,3,12H2,1-2H3,(H,24,25,26)/t18-/m0/s1.
What are the key properties of ethyl (7S)-7-(4-bromophenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7S)-7-(4-bromophenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 486.40 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-(4-bromophenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136910772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).