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

C12H6F3N3OS — CID 568454

IUPAC5-phenyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)n2nc(C(F)(F)F)sc2n1
InChIInChI=1S/C12H6F3N3OS/c13-12(14,15)10-17-18-8(7-4-2-1-3-5-7)6-9(19)16-11(18)20-10/h1-6H
InChIKeyUKIJJMVHXJBFCT-UHFFFAOYSA-N
MW297.26 g/mol
LogP2.84
Rot. Bonds1

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

5-phenyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 568454) has the molecular formula C12H6F3N3OS and a molecular weight of 297.26 g/mol. Its IUPAC name is 5-phenyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-phenyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID568454
Molecular FormulaC12H6F3N3OS
Molecular Weight297.26 g/mol
Exact Mass297.02
IUPAC Name5-phenyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)n2nc(C(F)(F)F)sc2n1
InChIInChI=1S/C12H6F3N3OS/c13-12(14,15)10-17-18-8(7-4-2-1-3-5-7)6-9(19)16-11(18)20-10/h1-6H
InChIKeyUKIJJMVHXJBFCT-UHFFFAOYSA-N
XLogP2.84
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-3,5-bis(trifluoromethyl)benzamide
CID 108751894
3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 102097082
7-hydroxy-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135721986
1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 2816212
methyl 2-tert-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 57019654
5-naphthalen-2-yl-7-phenyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 17198433
N,N-dimethyl-2-(2-oxo-4-phenylpyrimido[2,1-b][1,3]benzothiazol-8-yl)acetamide
CID 13477984
2-cyclopropyl-5-phenylimidazo[2,1-b][1,3,4]thiadiazole
CID 91112134
2,3-diphenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 59120436
3-iodo-2,5-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidine
CID 86012669
3-(2,4-dichlorophenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16763471
3-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 170092111

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-phenyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 568454) is 5-phenyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-phenyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-phenyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is O=c1cc(-c2ccccc2)n2nc(C(F)(F)F)sc2n1.
What is the InChIKey of 5-phenyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is UKIJJMVHXJBFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3OS/c13-12(14,15)10-17-18-8(7-4-2-1-3-5-7)6-9(19)16-11(18)20-10/h1-6H.
What are the key properties of 5-phenyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
5-phenyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 297.26 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 568454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).