3-[(3-fluorophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C14H13FN4OS — CID 135732186

IUPAC3-[(3-fluorophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1c(C)n2c(SCc3cccc(F)c3)nnc2[nH]c1=O
InChIInChI=1S/C14H13FN4OS/c1-8-9(2)19-13(16-12(8)20)17-18-14(19)21-7-10-4-3-5-11(15)6-10/h3-6H,7H2,1-2H3,(H,16,17,20)
InChIKeyWDDPZIBDZMNJAD-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.47
Rot. Bonds3

About 3-[(3-fluorophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-[(3-fluorophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135732186) has the molecular formula C14H13FN4OS and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135732186
Molecular FormulaC14H13FN4OS
Molecular Weight304.35 g/mol
Exact Mass304.08
IUPAC Name3-[(3-fluorophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1c(C)n2c(SCc3cccc(F)c3)nnc2[nH]c1=O
InChIInChI=1S/C14H13FN4OS/c1-8-9(2)19-13(16-12(8)20)17-18-14(19)21-7-10-4-3-5-11(15)6-10/h3-6H,7H2,1-2H3,(H,16,17,20)
InChIKeyWDDPZIBDZMNJAD-UHFFFAOYSA-N
XLogP2.47
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732192
5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732099
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
1-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298498
4-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 24670996
2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 86261888
3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 167462249
1-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773876
3-[(3-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-methyl-1,2,4-triazole
CID 126112402
3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17378024
3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1241890
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135732186) is 3-[(3-fluorophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1c(C)n2c(SCc3cccc(F)c3)nnc2[nH]c1=O.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is WDDPZIBDZMNJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4OS/c1-8-9(2)19-13(16-12(8)20)17-18-14(19)21-7-10-4-3-5-11(15)6-10/h3-6H,7H2,1-2H3,(H,16,17,20).
What are the key properties of 3-[(3-fluorophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[(3-fluorophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 304.35 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135732186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).