2-propan-2-yl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C11H12N6OS2 — CID 20938974

IUPAC2-propan-2-yl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)c1nn2c(=O)cc(CSc3ncn[nH]3)nc2s1
InChIInChI=1S/C11H12N6OS2/c1-6(2)9-16-17-8(18)3-7(14-11(17)20-9)4-19-10-12-5-13-15-10/h3,5-6H,4H2,1-2H3,(H,12,13,15)
InChIKeyATHAHJHTYDBAEY-UHFFFAOYSA-N
MW308.39 g/mol
LogP1.68
Rot. Bonds4

About 2-propan-2-yl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-propan-2-yl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20938974) has the molecular formula C11H12N6OS2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-propan-2-yl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-propan-2-yl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20938974
Molecular FormulaC11H12N6OS2
Molecular Weight308.39 g/mol
Exact Mass308.05
IUPAC Name2-propan-2-yl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)c1nn2c(=O)cc(CSc3ncn[nH]3)nc2s1
InChIInChI=1S/C11H12N6OS2/c1-6(2)9-16-17-8(18)3-7(14-11(17)20-9)4-19-10-12-5-13-15-10/h3,5-6H,4H2,1-2H3,(H,12,13,15)
InChIKeyATHAHJHTYDBAEY-UHFFFAOYSA-N
XLogP1.68
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-propan-2-yl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20938974) is 2-propan-2-yl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-propan-2-yl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-propan-2-yl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(C)c1nn2c(=O)cc(CSc3ncn[nH]3)nc2s1.
What is the InChIKey of 2-propan-2-yl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ATHAHJHTYDBAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS2/c1-6(2)9-16-17-8(18)3-7(14-11(17)20-9)4-19-10-12-5-13-15-10/h3,5-6H,4H2,1-2H3,(H,12,13,15).
What are the key properties of 2-propan-2-yl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-propan-2-yl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 308.39 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20938974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).