7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H9N3OS — CID 2835393

IUPAC7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(-c3ccccc3)sc2n1
InChIInChI=1S/C12H9N3OS/c1-8-7-10(16)15-12(13-8)17-11(14-15)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyOVXJUMSOFFSJAK-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.13
Rot. Bonds1

About 7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2835393) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID2835393
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(-c3ccccc3)sc2n1
InChIInChI=1S/C12H9N3OS/c1-8-7-10(16)15-12(13-8)17-11(14-15)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyOVXJUMSOFFSJAK-UHFFFAOYSA-N
XLogP2.13
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 2835393) is 7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(-c3ccccc3)sc2n1.
What is the InChIKey of 7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OVXJUMSOFFSJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c1-8-7-10(16)15-12(13-8)17-11(14-15)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 243.29 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2835393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).