ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C18H22N4O2S — CID 136761696

IUPACethyl (7R)-2-ethylsulfanyl-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCC)nn2[C@@H]1c1ccccc1C
InChIInChI=1S/C18H22N4O2S/c1-5-24-16(23)14-12(4)19-17-20-18(25-6-2)21-22(17)15(14)13-10-8-7-9-11(13)3/h7-10,15H,5-6H2,1-4H3,(H,19,20,21)/t15-/m1/s1
InChIKeyHJJOCQRNMFEFPY-OAHLLOKOSA-N
MW358.47 g/mol
LogP3.55
Rot. Bonds5

About ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136761696) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-2-ethylsulfanyl-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136761696
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Nameethyl (7R)-2-ethylsulfanyl-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCC)nn2[C@@H]1c1ccccc1C
InChIInChI=1S/C18H22N4O2S/c1-5-24-16(23)14-12(4)19-17-20-18(25-6-2)21-22(17)15(14)13-10-8-7-9-11(13)3/h7-10,15H,5-6H2,1-4H3,(H,19,20,21)/t15-/m1/s1
InChIKeyHJJOCQRNMFEFPY-OAHLLOKOSA-N
XLogP3.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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 (7S)-5-methyl-7-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136761642
ethyl 7-(2,3-dimethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572878
benzyl 7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695597
methyl 7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695593
ethyl (7R)-2-ethylsulfanyl-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136874860
ethyl 5-methyl-7-(2-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135736146
benzyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695612
butyl 2-ethylsulfanyl-5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695968
ethyl (7R)-2-benzylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136824362
methyl 2-ethylsulfanyl-5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695628
ethyl 2-ethylsulfanyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695534

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136761696) is ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCC)nn2[C@@H]1c1ccccc1C.
What is the InChIKey of ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is HJJOCQRNMFEFPY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-5-24-16(23)14-12(4)19-17-20-18(25-6-2)21-22(17)15(14)13-10-8-7-9-11(13)3/h7-10,15H,5-6H2,1-4H3,(H,19,20,21)/t15-/m1/s1.
What are the key properties of ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 358.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136761696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).