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

C20H16F2N4OS — CID 24958934

IUPAC5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2cccc(F)c2F)nc2nc(CCc3ccccc3)[nH]n12
InChIInChI=1S/C20H16F2N4OS/c21-15-7-4-8-16(19(15)22)28-12-14-11-18(27)26-20(23-14)24-17(25-26)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,23,24,25)
InChIKeyBGXPUHYSZNGMLD-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.77
Rot. Bonds6

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

5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 24958934) has the molecular formula C20H16F2N4OS and a molecular weight of 398.44 g/mol. Its IUPAC name is 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID24958934
Molecular FormulaC20H16F2N4OS
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2cccc(F)c2F)nc2nc(CCc3ccccc3)[nH]n12
InChIInChI=1S/C20H16F2N4OS/c21-15-7-4-8-16(19(15)22)28-12-14-11-18(27)26-20(23-14)24-17(25-26)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,23,24,25)
InChIKeyBGXPUHYSZNGMLD-UHFFFAOYSA-N
XLogP3.77
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.77
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-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 24958934) is 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CSc2cccc(F)c2F)nc2nc(CCc3ccccc3)[nH]n12.
What is the InChIKey of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BGXPUHYSZNGMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4OS/c21-15-7-4-8-16(19(15)22)28-12-14-11-18(27)26-20(23-14)24-17(25-26)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,23,24,25).
What are the key properties of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(2,3-difluorophenyl)sulfanylmethyl]-2-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 398.44 g/mol, XLogP of 3.77, 6 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-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 24958934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).