methyl (5S)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C13H15N5O3S — CID 125145430

IUPACmethyl (5S)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCOC(=O)C1=NO[C@H](CSc2nc3nc(C)cc(C)n3n2)C1
InChIInChI=1S/C13H15N5O3S/c1-7-4-8(2)18-12(14-7)15-13(16-18)22-6-9-5-10(17-21-9)11(19)20-3/h4,9H,5-6H2,1-3H3/t9-/m0/s1
InChIKeyUSTFYNKKYPDMGV-VIFPVBQESA-N
MW321.36 g/mol
LogP1.15
Rot. Bonds4

About methyl (5S)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

methyl (5S)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 125145430) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is methyl (5S)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID125145430
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Namemethyl (5S)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCOC(=O)C1=NO[C@H](CSc2nc3nc(C)cc(C)n3n2)C1
InChIInChI=1S/C13H15N5O3S/c1-7-4-8(2)18-12(14-7)15-13(16-18)22-6-9-5-10(17-21-9)11(19)20-3/h4,9H,5-6H2,1-3H3/t9-/m0/s1
InChIKeyUSTFYNKKYPDMGV-VIFPVBQESA-N
XLogP1.15
TPSA90.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (5S)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 2587145
N-(4,6-dimethylpyrimidin-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 15883017
ethyl N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]carbamate
CID 2438209
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 2587361
N-cyclopropyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide
CID 47393944
methyl 4-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 49311994
[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid
CID 71698280
N-(3,5-dimethylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2587228
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2302373
N-(1-methoxypropan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46529231
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2587008
2-(2-cyclohexyloxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 86719332

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl (5S)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 125145430) is methyl (5S)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl (5S)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl (5S)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is COC(=O)C1=NO[C@H](CSc2nc3nc(C)cc(C)n3n2)C1.
What is the InChIKey of methyl (5S)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is USTFYNKKYPDMGV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-7-4-8(2)18-12(14-7)15-13(16-18)22-6-9-5-10(17-21-9)11(19)20-3/h4,9H,5-6H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (5S)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
methyl (5S)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 321.36 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 125145430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).