methyl 2-[[1-(4-methoxy-6-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C11H13N5O3S — CID 20895430

IUPACmethyl 2-[[1-(4-methoxy-6-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1ncn(-c2nc(C)cc(OC)n2)n1
InChIInChI=1S/C11H13N5O3S/c1-7-4-8(18-2)14-10(13-7)16-6-12-11(15-16)20-5-9(17)19-3/h4,6H,5H2,1-3H3
InChIKeyZBMXFDDBEHUIBW-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.64
Rot. Bonds5

About methyl 2-[[1-(4-methoxy-6-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[1-(4-methoxy-6-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 20895430) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is methyl 2-[[1-(4-methoxy-6-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-methoxy-6-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID20895430
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Namemethyl 2-[[1-(4-methoxy-6-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1ncn(-c2nc(C)cc(OC)n2)n1
InChIInChI=1S/C11H13N5O3S/c1-7-4-8(18-2)14-10(13-7)16-6-12-11(15-16)20-5-9(17)19-3/h4,6H,5H2,1-3H3
InChIKeyZBMXFDDBEHUIBW-UHFFFAOYSA-N
XLogP0.64
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[1-(4-methoxy-6-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-methoxy-6-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[1-(4-methoxy-6-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 20895430) is methyl 2-[[1-(4-methoxy-6-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[1-(4-methoxy-6-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[1-(4-methoxy-6-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1ncn(-c2nc(C)cc(OC)n2)n1.
What is the InChIKey of methyl 2-[[1-(4-methoxy-6-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is ZBMXFDDBEHUIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-7-4-8(18-2)14-10(13-7)16-6-12-11(15-16)20-5-9(17)19-3/h4,6H,5H2,1-3H3.
What are the key properties of methyl 2-[[1-(4-methoxy-6-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[1-(4-methoxy-6-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 295.32 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-methoxy-6-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 20895430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).