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

C13H8F3N3OS — CID 1485812

IUPAC7-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(-c3ccc(C(F)(F)F)cc3)sc2n1
InChIInChI=1S/C13H8F3N3OS/c1-7-6-10(20)19-12(17-7)21-11(18-19)8-2-4-9(5-3-8)13(14,15)16/h2-6H,1H3
InChIKeyFYPSTSHVUHKSPF-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.15
Rot. Bonds1

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

7-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 1485812) has the molecular formula C13H8F3N3OS and a molecular weight of 311.29 g/mol. Its IUPAC name is 7-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID1485812
Molecular FormulaC13H8F3N3OS
Molecular Weight311.29 g/mol
Exact Mass311.03
IUPAC Name7-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(-c3ccc(C(F)(F)F)cc3)sc2n1
InChIInChI=1S/C13H8F3N3OS/c1-7-6-10(20)19-12(17-7)21-11(18-19)8-2-4-9(5-3-8)13(14,15)16/h2-6H,1H3
InChIKeyFYPSTSHVUHKSPF-UHFFFAOYSA-N
XLogP3.15
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 1485812) is 7-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(-c3ccc(C(F)(F)F)cc3)sc2n1.
What is the InChIKey of 7-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FYPSTSHVUHKSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3OS/c1-7-6-10(20)19-12(17-7)21-11(18-19)8-2-4-9(5-3-8)13(14,15)16/h2-6H,1H3.
What are the key properties of 7-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 311.29 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[4-(trifluoromethyl)phenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 1485812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).