5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H10N8O2S — CID 59476766

IUPAC5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSCc2cc(=O)n3[nH]cnc3n2)nc2nc[nH]n12
InChIInChI=1S/C12H10N8O2S/c21-9-1-7(17-11-13-5-15-19(9)11)3-23-4-8-2-10(22)20-12(18-8)14-6-16-20/h1-2,5-6H,3-4H2,(H,13,15,17)(H,14,16,18)
InChIKeyDFIDTHIBOKRCNZ-UHFFFAOYSA-N
MW330.33 g/mol
LogP-0.42
Rot. Bonds4

About 5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 59476766) has the molecular formula C12H10N8O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is 5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID59476766
Molecular FormulaC12H10N8O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Name5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSCc2cc(=O)n3[nH]cnc3n2)nc2nc[nH]n12
InChIInChI=1S/C12H10N8O2S/c21-9-1-7(17-11-13-5-15-19(9)11)3-23-4-8-2-10(22)20-12(18-8)14-6-16-20/h1-2,5-6H,3-4H2,(H,13,15,17)(H,14,16,18)
InChIKeyDFIDTHIBOKRCNZ-UHFFFAOYSA-N
XLogP-0.42
TPSA126.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 59476766) is 5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CSCc2cc(=O)n3[nH]cnc3n2)nc2nc[nH]n12.
What is the InChIKey of 5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DFIDTHIBOKRCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N8O2S/c21-9-1-7(17-11-13-5-15-19(9)11)3-23-4-8-2-10(22)20-12(18-8)14-6-16-20/h1-2,5-6H,3-4H2,(H,13,15,17)(H,14,16,18).
What are the key properties of 5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 330.33 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 59476766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).