methyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate

C11H14N4O3S — CID 136890970

IUPACmethyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate
SMILESCC[C@@H](Sc1nnc2[nH]c(=O)cc(C)n12)C(=O)OC
InChIInChI=1S/C11H14N4O3S/c1-4-7(9(17)18-3)19-11-14-13-10-12-8(16)5-6(2)15(10)11/h5,7H,4H2,1-3H3,(H,12,13,16)/t7-/m1/s1
InChIKeyWOKLEERAZUNCMS-SSDOTTSWSA-N
MW282.32 g/mol
LogP0.77
Rot. Bonds4

About methyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate

methyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate (PubChem CID 136890970) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is methyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate
PubChem CID136890970
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Namemethyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate
SMILESCC[C@@H](Sc1nnc2[nH]c(=O)cc(C)n12)C(=O)OC
InChIInChI=1S/C11H14N4O3S/c1-4-7(9(17)18-3)19-11-14-13-10-12-8(16)5-6(2)15(10)11/h5,7H,4H2,1-3H3,(H,12,13,16)/t7-/m1/s1
InChIKeyWOKLEERAZUNCMS-SSDOTTSWSA-N
XLogP0.77
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate with MolForge

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Related Compounds

ethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate
CID 136890981
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135954271
N-(2,4-dimethylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135954256
3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 136890971
ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate
CID 135732057
methyl 2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]butanoate
CID 18570044
methyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate
CID 95636275
methyl (2R)-2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7507131
ethyl 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanoate
CID 135732160
methyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
CID 136630511
ethyl 2-[[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 135429260
5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135471380

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate?
The IUPAC name of methyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate (CID 136890970) is methyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate?
The canonical SMILES for methyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate is CC[C@@H](Sc1nnc2[nH]c(=O)cc(C)n12)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate?
The InChIKey is WOKLEERAZUNCMS-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-4-7(9(17)18-3)19-11-14-13-10-12-8(16)5-6(2)15(10)11/h5,7H,4H2,1-3H3,(H,12,13,16)/t7-/m1/s1.
What are the key properties of methyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate?
methyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate has a molecular weight of 282.32 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate is sourced from PubChem (CID 136890970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).