3-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine

C15H14N6OS — CID 51108675

IUPAC3-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESc1ccc(C2=NCC(CSc3nc4ncccn4n3)ON2)cc1
InChIInChI=1S/C15H14N6OS/c1-2-5-11(6-3-1)13-17-9-12(22-20-13)10-23-15-18-14-16-7-4-8-21(14)19-15/h1-8,12H,9-10H2,(H,17,20)
InChIKeyCBOXQQSYQUHSGV-UHFFFAOYSA-N
MW326.38 g/mol
LogP1.57
Rot. Bonds4

About 3-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine

3-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 51108675) has the molecular formula C15H14N6OS and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name3-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID51108675
Molecular FormulaC15H14N6OS
Molecular Weight326.38 g/mol
Exact Mass326.09
IUPAC Name3-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESc1ccc(C2=NCC(CSc3nc4ncccn4n3)ON2)cc1
InChIInChI=1S/C15H14N6OS/c1-2-5-11(6-3-1)13-17-9-12(22-20-13)10-23-15-18-14-16-7-4-8-21(14)19-15/h1-8,12H,9-10H2,(H,17,20)
InChIKeyCBOXQQSYQUHSGV-UHFFFAOYSA-N
XLogP1.57
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of 3-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine (CID 51108675) is 3-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for 3-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for 3-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine is c1ccc(C2=NCC(CSc3nc4ncccn4n3)ON2)cc1.
What is the InChIKey of 3-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is CBOXQQSYQUHSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6OS/c1-2-5-11(6-3-1)13-17-9-12(22-20-13)10-23-15-18-14-16-7-4-8-21(14)19-15/h1-8,12H,9-10H2,(H,17,20).
What are the key properties of 3-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine?
3-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 326.38 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 51108675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).