methyl 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate

C12H16N4O2S — CID 47289326

IUPACmethyl 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nc2nc(C)c(C)c(C)n2n1
InChIInChI=1S/C12H16N4O2S/c1-6-7(2)13-11-14-12(15-16(11)8(6)3)19-9(4)10(17)18-5/h9H,1-5H3
InChIKeyZNSGLKJRUJNIJC-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.70
Rot. Bonds3

About methyl 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate

methyl 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate (PubChem CID 47289326) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate
PubChem CID47289326
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Namemethyl 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nc2nc(C)c(C)c(C)n2n1
InChIInChI=1S/C12H16N4O2S/c1-6-7(2)13-11-14-12(15-16(11)8(6)3)19-9(4)10(17)18-5/h9H,1-5H3
InChIKeyZNSGLKJRUJNIJC-UHFFFAOYSA-N
XLogP1.70
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate 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-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate (CID 47289326) is methyl 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate is COC(=O)C(C)Sc1nc2nc(C)c(C)c(C)n2n1.
What is the InChIKey of methyl 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate?
The InChIKey is ZNSGLKJRUJNIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-6-7(2)13-11-14-12(15-16(11)8(6)3)19-9(4)10(17)18-5/h9H,1-5H3.
What are the key properties of methyl 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate?
methyl 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate has a molecular weight of 280.35 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 47289326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).