ethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate

C15H18N6O3S2 — CID 15945695

IUPACethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1
InChIInChI=1S/C15H18N6O3S2/c1-5-23-12(22)10(4)26-15-19-18-11(24-15)7-25-14-17-13-16-8(2)6-9(3)21(13)20-14/h6,10H,5,7H2,1-4H3
InChIKeyPCYAQJGEPSZALF-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.46
Rot. Bonds7

About ethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate

ethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (PubChem CID 15945695) has the molecular formula C15H18N6O3S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is ethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
PubChem CID15945695
Molecular FormulaC15H18N6O3S2
Molecular Weight394.48 g/mol
Exact Mass394.09
IUPAC Nameethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1
InChIInChI=1S/C15H18N6O3S2/c1-5-23-12(22)10(4)26-15-19-18-11(24-15)7-25-14-17-13-16-8(2)6-9(3)21(13)20-14/h6,10H,5,7H2,1-4H3
InChIKeyPCYAQJGEPSZALF-UHFFFAOYSA-N
XLogP2.46
TPSA108.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (CID 15945695) is ethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1.
What is the InChIKey of ethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is PCYAQJGEPSZALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3S2/c1-5-23-12(22)10(4)26-15-19-18-11(24-15)7-25-14-17-13-16-8(2)6-9(3)21(13)20-14/h6,10H,5,7H2,1-4H3.
What are the key properties of ethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
ethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 394.48 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 15945695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).