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Methyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate

C14H20N4O2S — CID 95636275

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate
SMILESCCCC[C@@H](Sc1nnc2cc(C)nc(C)n12)C(=O)OC
InChIInChI=1S/C14H20N4O2S/c1-5-6-7-11(13(19)20-4)21-14-17-16-12-8-9(2)15-10(3)18(12)14/h8,11H,5-7H2,1-4H3/t11-/m1/s1
InChIKeyNBYCYLACQJWGCT-LLVKDONJSA-N
MW308.41 g/mol
LogP2.57
Rot. Bonds6

About Methyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate

Methyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate (PubChem CID 95636275) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is methyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate.

Molecular Properties

Compound NameMethyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate
PubChem CID95636275
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Namemethyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate
SMILESCCCC[C@@H](Sc1nnc2cc(C)nc(C)n12)C(=O)OC
InChIInChI=1S/C14H20N4O2S/c1-5-6-7-11(13(19)20-4)21-14-17-16-12-8-9(2)15-10(3)18(12)14/h8,11H,5-7H2,1-4H3/t11-/m1/s1
InChIKeyNBYCYLACQJWGCT-LLVKDONJSA-N
XLogP2.57
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze Methyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Methyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate?
The IUPAC name of Methyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate (CID 95636275) is methyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate.
What is the SMILES notation for Methyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate?
The canonical SMILES for Methyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate is CCCC[C@@H](Sc1nnc2cc(C)nc(C)n12)C(=O)OC.
What is the InChIKey of Methyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate?
The InChIKey is NBYCYLACQJWGCT-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-5-6-7-11(13(19)20-4)21-14-17-16-12-8-9(2)15-10(3)18(12)14/h8,11H,5-7H2,1-4H3/t11-/m1/s1.
What are the key properties of Methyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate?
Methyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate has a molecular weight of 308.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate is sourced from PubChem (CID 95636275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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