methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate

C10H12N4O2S — CID 713782

IUPACmethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C10H12N4O2S/c1-6-4-7(2)14-9(11-6)12-10(13-14)17-5-8(15)16-3/h4H,5H2,1-3H3
InChIKeyXLFHHBIMUCGONX-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.01
Rot. Bonds3

About methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate

methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 713782) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID713782
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Namemethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C10H12N4O2S/c1-6-4-7(2)14-9(11-6)12-10(13-14)17-5-8(15)16-3/h4H,5H2,1-3H3
InChIKeyXLFHHBIMUCGONX-UHFFFAOYSA-N
XLogP1.01
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate (CID 713782) is methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate is COC(=O)CSc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is XLFHHBIMUCGONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-6-4-7(2)14-9(11-6)12-10(13-14)17-5-8(15)16-3/h4H,5H2,1-3H3.
What are the key properties of methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 252.30 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 713782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).