methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H20N4O3S — CID 136783716

IUPACmethyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccc(OC)cc2)n2nc(SC)nc2N1
InChIInChI=1S/C17H20N4O3S/c1-5-12-13(15(22)24-3)14(10-6-8-11(23-2)9-7-10)21-16(18-12)19-17(20-21)25-4/h6-9,14H,5H2,1-4H3,(H,18,19,20)/t14-/m0/s1
InChIKeyXTSAEOFNTZNUAE-AWEZNQCLSA-N
MW360.44 g/mol
LogP2.86
Rot. Bonds5

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

methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136783716) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136783716
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Namemethyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccc(OC)cc2)n2nc(SC)nc2N1
InChIInChI=1S/C17H20N4O3S/c1-5-12-13(15(22)24-3)14(10-6-8-11(23-2)9-7-10)21-16(18-12)19-17(20-21)25-4/h6-9,14H,5H2,1-4H3,(H,18,19,20)/t14-/m0/s1
InChIKeyXTSAEOFNTZNUAE-AWEZNQCLSA-N
XLogP2.86
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135773755
methyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135636190
methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136676077
methyl 7-(2,3-dichlorophenyl)-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135773748
methyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135773752
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 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930738
7-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135633778
ethyl (7S)-5-(chloromethyl)-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 139074026
(7R)-7-(4-bromophenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136865098
methyl (7R)-7-(3,4-dihydroxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136783678
methyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807065

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136783716) is methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccc(OC)cc2)n2nc(SC)nc2N1.
What is the InChIKey of methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is XTSAEOFNTZNUAE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-5-12-13(15(22)24-3)14(10-6-8-11(23-2)9-7-10)21-16(18-12)19-17(20-21)25-4/h6-9,14H,5H2,1-4H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136783716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).