5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H10F2N4OS — CID 24958572

IUPAC5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CSc3cccc(F)c3F)cc(=O)n2[nH]1
InChIInChI=1S/C13H10F2N4OS/c1-7-16-13-17-8(5-11(20)19(13)18-7)6-21-10-4-2-3-9(14)12(10)15/h2-5H,6H2,1H3,(H,16,17,18)
InChIKeyDPNHSUGHQKVMLS-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.30
Rot. Bonds3

About 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 24958572) has the molecular formula C13H10F2N4OS and a molecular weight of 308.31 g/mol. Its IUPAC name is 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID24958572
Molecular FormulaC13H10F2N4OS
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CSc3cccc(F)c3F)cc(=O)n2[nH]1
InChIInChI=1S/C13H10F2N4OS/c1-7-16-13-17-8(5-11(20)19(13)18-7)6-21-10-4-2-3-9(14)12(10)15/h2-5H,6H2,1H3,(H,16,17,18)
InChIKeyDPNHSUGHQKVMLS-UHFFFAOYSA-N
XLogP2.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Benzyl-5-(2,3-difluorophenylsulfanylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 24804051
5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 24952757
5-[(2,3-difluorophenyl)sulfanylmethyl]-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 24958574
5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 24958934
2-cyclohexyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 24958936
2-Methyl-5-[(phenylsulfanyl)methyl]pyrazolo[1,5-a]pyrimidin-7-ol
CID 1485055
2-methyl-5-{[(4-methylphenyl)thio]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1257476
5-{[(4-chlorophenyl)thio]methyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1834019
2-benzyl-5-[(3,4-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 24958938
5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 24804050
5-[(2-fluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 24952047
5-[(3-fluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 24952048

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 24958572) is 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(CSc3cccc(F)c3F)cc(=O)n2[nH]1.
What is the InChIKey of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DPNHSUGHQKVMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4OS/c1-7-16-13-17-8(5-11(20)19(13)18-7)6-21-10-4-2-3-9(14)12(10)15/h2-5H,6H2,1H3,(H,16,17,18).
What are the key properties of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 308.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 24958572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).