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

C18H12F2N4OS — CID 24958935

IUPAC5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2cccc(F)c2F)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C18H12F2N4OS/c19-13-7-4-8-14(16(13)20)26-10-12-9-15(25)24-18(21-12)22-17(23-24)11-5-2-1-3-6-11/h1-9H,10H2,(H,21,22,23)
InChIKeyOYQOEUJRRUKPTA-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.66
Rot. Bonds4

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

5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 24958935) has the molecular formula C18H12F2N4OS and a molecular weight of 370.38 g/mol. Its IUPAC name is 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID24958935
Molecular FormulaC18H12F2N4OS
Molecular Weight370.38 g/mol
Exact Mass370.07
IUPAC Name5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2cccc(F)c2F)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C18H12F2N4OS/c19-13-7-4-8-14(16(13)20)26-10-12-9-15(25)24-18(21-12)22-17(23-24)11-5-2-1-3-6-11/h1-9H,10H2,(H,21,22,23)
InChIKeyOYQOEUJRRUKPTA-UHFFFAOYSA-N
XLogP3.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.66
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-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 24958935) is 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CSc2cccc(F)c2F)nc2nc(-c3ccccc3)[nH]n12.
What is the InChIKey of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OYQOEUJRRUKPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4OS/c19-13-7-4-8-14(16(13)20)26-10-12-9-15(25)24-18(21-12)22-17(23-24)11-5-2-1-3-6-11/h1-9H,10H2,(H,21,22,23).
What are the key properties of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(2,3-difluorophenyl)sulfanylmethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 370.38 g/mol, XLogP of 3.66, 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-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 24958935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).