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

C15H14F2N4OS — CID 24958574

IUPAC5-[(2,3-difluorophenyl)sulfanylmethyl]-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)c1nc2nc(CSc3cccc(F)c3F)cc(=O)n2[nH]1
InChIInChI=1S/C15H14F2N4OS/c1-8(2)14-19-15-18-9(6-12(22)21(15)20-14)7-23-11-5-3-4-10(16)13(11)17/h3-6,8H,7H2,1-2H3,(H,18,19,20)
InChIKeyMLRXFERQCTZPDZ-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.11
Rot. Bonds4

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

5-[(2,3-difluorophenyl)sulfanylmethyl]-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 24958574) has the molecular formula C15H14F2N4OS and a molecular weight of 336.37 g/mol. Its IUPAC name is 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2,3-difluorophenyl)sulfanylmethyl]-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID24958574
Molecular FormulaC15H14F2N4OS
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name5-[(2,3-difluorophenyl)sulfanylmethyl]-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)c1nc2nc(CSc3cccc(F)c3F)cc(=O)n2[nH]1
InChIInChI=1S/C15H14F2N4OS/c1-8(2)14-19-15-18-9(6-12(22)21(15)20-14)7-23-11-5-3-4-10(16)13(11)17/h3-6,8H,7H2,1-2H3,(H,18,19,20)
InChIKeyMLRXFERQCTZPDZ-UHFFFAOYSA-N
XLogP3.11
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 24958574) is 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)c1nc2nc(CSc3cccc(F)c3F)cc(=O)n2[nH]1.
What is the InChIKey of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MLRXFERQCTZPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4OS/c1-8(2)14-19-15-18-9(6-12(22)21(15)20-14)7-23-11-5-3-4-10(16)13(11)17/h3-6,8H,7H2,1-2H3,(H,18,19,20).
What are the key properties of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(2,3-difluorophenyl)sulfanylmethyl]-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 336.37 g/mol, XLogP of 3.11, 4 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-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 24958574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).