2-butan-2-ylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole

C14H18N6OS2 — CID 5063856

IUPAC2-butan-2-ylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCCC(C)Sc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1
InChIInChI=1S/C14H18N6OS2/c1-5-10(4)23-14-18-17-11(21-14)7-22-13-16-12-15-8(2)6-9(3)20(12)19-13/h6,10H,5,7H2,1-4H3
InChIKeyDUFQFSBXUIXVDE-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.31
Rot. Bonds6

About 2-butan-2-ylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole

2-butan-2-ylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 5063856) has the molecular formula C14H18N6OS2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID5063856
Molecular FormulaC14H18N6OS2
Molecular Weight350.47 g/mol
Exact Mass350.10
IUPAC Name2-butan-2-ylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCCC(C)Sc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1
InChIInChI=1S/C14H18N6OS2/c1-5-10(4)23-14-18-17-11(21-14)7-22-13-16-12-15-8(2)6-9(3)20(12)19-13/h6,10H,5,7H2,1-4H3
InChIKeyDUFQFSBXUIXVDE-UHFFFAOYSA-N
XLogP3.31
TPSA82.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-butan-2-ylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole (CID 5063856) is 2-butan-2-ylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-butan-2-ylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-butan-2-ylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole is CCC(C)Sc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1.
What is the InChIKey of 2-butan-2-ylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is DUFQFSBXUIXVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS2/c1-5-10(4)23-14-18-17-11(21-14)7-22-13-16-12-15-8(2)6-9(3)20(12)19-13/h6,10H,5,7H2,1-4H3.
What are the key properties of 2-butan-2-ylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
2-butan-2-ylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 350.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 5063856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).