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

C11H14N6O2S — CID 20895426

IUPACethyl 2-[[1-(2-amino-6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1ncn(-c2cc(C)nc(N)n2)n1
InChIInChI=1S/C11H14N6O2S/c1-3-19-9(18)5-20-11-13-6-17(16-11)8-4-7(2)14-10(12)15-8/h4,6H,3,5H2,1-2H3,(H2,12,14,15)
InChIKeyYWYRZFWCYVXPRY-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.60
Rot. Bonds5

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

ethyl 2-[[1-(2-amino-6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 20895426) has the molecular formula C11H14N6O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is ethyl 2-[[1-(2-amino-6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(2-amino-6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID20895426
Molecular FormulaC11H14N6O2S
Molecular Weight294.34 g/mol
Exact Mass294.09
IUPAC Nameethyl 2-[[1-(2-amino-6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1ncn(-c2cc(C)nc(N)n2)n1
InChIInChI=1S/C11H14N6O2S/c1-3-19-9(18)5-20-11-13-6-17(16-11)8-4-7(2)14-10(12)15-8/h4,6H,3,5H2,1-2H3,(H2,12,14,15)
InChIKeyYWYRZFWCYVXPRY-UHFFFAOYSA-N
XLogP0.60
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(2-amino-6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[1-(2-amino-6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 20895426) is ethyl 2-[[1-(2-amino-6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[1-(2-amino-6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[1-(2-amino-6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1ncn(-c2cc(C)nc(N)n2)n1.
What is the InChIKey of ethyl 2-[[1-(2-amino-6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is YWYRZFWCYVXPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2S/c1-3-19-9(18)5-20-11-13-6-17(16-11)8-4-7(2)14-10(12)15-8/h4,6H,3,5H2,1-2H3,(H2,12,14,15).
What are the key properties of ethyl 2-[[1-(2-amino-6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[1-(2-amino-6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 294.34 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(2-amino-6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 20895426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).