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

C14H16N6O3S2 — CID 44585477

IUPACethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1
InChIInChI=1S/C14H16N6O3S2/c1-4-22-11(21)7-25-14-18-17-10(23-14)6-24-13-16-12-15-8(2)5-9(3)20(12)19-13/h5H,4,6-7H2,1-3H3
InChIKeyIPOYEWIIMYEURL-UHFFFAOYSA-N
MW380.46 g/mol
LogP2.07
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]acetate

ethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 44585477) has the molecular formula C14H16N6O3S2 and a molecular weight of 380.46 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]acetate.

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]acetate
PubChem CID44585477
Molecular FormulaC14H16N6O3S2
Molecular Weight380.46 g/mol
Exact Mass380.07
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]acetate
SMILESCCOC(=O)CSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1
InChIInChI=1S/C14H16N6O3S2/c1-4-22-11(21)7-25-14-18-17-10(23-14)6-24-13-16-12-15-8(2)5-9(3)20(12)19-13/h5H,4,6-7H2,1-3H3
InChIKeyIPOYEWIIMYEURL-UHFFFAOYSA-N
XLogP2.07
TPSA108.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 52.07
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]acetate 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]acetate?
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]acetate (CID 44585477) 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]acetate.
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]acetate?
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]acetate is CCOC(=O)CSc1nnc(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]acetate?
The InChIKey is IPOYEWIIMYEURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3S2/c1-4-22-11(21)7-25-14-18-17-10(23-14)6-24-13-16-12-15-8(2)5-9(3)20(12)19-13/h5H,4,6-7H2,1-3H3.
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]acetate?
ethyl 2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 380.46 g/mol, XLogP of 2.07, 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]acetate is sourced from PubChem (CID 44585477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).