2-ethylsulfanylethyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C18H22N4O3S — CID 135659830

IUPAC2-ethylsulfanylethyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCSCCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccccc1OC
InChIInChI=1S/C18H22N4O3S/c1-4-26-10-9-25-17(23)15-12(2)21-18-19-11-20-22(18)16(15)13-7-5-6-8-14(13)24-3/h5-8,11,16H,4,9-10H2,1-3H3,(H,19,20,21)/t16-/m1/s1
InChIKeyGDKROPITHBOCLP-MRXNPFEDSA-N
MW374.47 g/mol
LogP2.87
Rot. Bonds7

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

2-ethylsulfanylethyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135659830) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135659830
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-ethylsulfanylethyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCSCCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccccc1OC
InChIInChI=1S/C18H22N4O3S/c1-4-26-10-9-25-17(23)15-12(2)21-18-19-11-20-22(18)16(15)13-7-5-6-8-14(13)24-3/h5-8,11,16H,4,9-10H2,1-3H3,(H,19,20,21)/t16-/m1/s1
InChIKeyGDKROPITHBOCLP-MRXNPFEDSA-N
XLogP2.87
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfanylethyl 7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135477314
pentyl 7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572419
2-propoxyethyl 7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135477323
1-[(7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 732987
(7S)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 993171
butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572450
heptyl (7R)-5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719941
pentyl 7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572422
N-benzyl-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 667101
(7S)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135696476
octyl 7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936374
[(7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 136902277

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135659830) is 2-ethylsulfanylethyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCSCCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccccc1OC.
What is the InChIKey of 2-ethylsulfanylethyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is GDKROPITHBOCLP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-4-26-10-9-25-17(23)15-12(2)21-18-19-11-20-22(18)16(15)13-7-5-6-8-14(13)24-3/h5-8,11,16H,4,9-10H2,1-3H3,(H,19,20,21)/t16-/m1/s1.
What are the key properties of 2-ethylsulfanylethyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
2-ethylsulfanylethyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 374.47 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135659830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).