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

C20H15F3N4O2S — CID 24959665

IUPAC2-benzyl-5-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2cccc(OC(F)(F)F)c2)nc2nc(Cc3ccccc3)[nH]n12
InChIInChI=1S/C20H15F3N4O2S/c21-20(22,23)29-15-7-4-8-16(11-15)30-12-14-10-18(28)27-19(24-14)25-17(26-27)9-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2,(H,24,25,26)
InChIKeyRKLKSRHWYYXXLP-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.20
Rot. Bonds6

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

2-benzyl-5-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 24959665) has the molecular formula C20H15F3N4O2S and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-benzyl-5-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzyl-5-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID24959665
Molecular FormulaC20H15F3N4O2S
Molecular Weight432.43 g/mol
Exact Mass432.09
IUPAC Name2-benzyl-5-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2cccc(OC(F)(F)F)c2)nc2nc(Cc3ccccc3)[nH]n12
InChIInChI=1S/C20H15F3N4O2S/c21-20(22,23)29-15-7-4-8-16(11-15)30-12-14-10-18(28)27-19(24-14)25-17(26-27)9-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2,(H,24,25,26)
InChIKeyRKLKSRHWYYXXLP-UHFFFAOYSA-N
XLogP4.20
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-Methoxyphenyl)-2-methyl-5-{[(4-methylphenyl)sulfanyl]methyl}pyrazolo[1,5-a]pyrimidin-7-ol
CID 16420782
2-benzyl-5-[(2,4-dimethoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 72948068
2-benzyl-5-[sulfanyl-[3-(trifluoromethoxy)phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 87516340
2-benzyl-5-[(4-phenoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 24959667
2-benzyl-5-[(4-phenoxyphenyl)-sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 87516398
2-ethyl-3-(4-methoxyphenyl)-5-{[(4-methylphenyl)sulfanyl]methyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 17027604

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-benzyl-5-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 24959665) is 2-benzyl-5-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzyl-5-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-benzyl-5-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CSc2cccc(OC(F)(F)F)c2)nc2nc(Cc3ccccc3)[nH]n12.
What is the InChIKey of 2-benzyl-5-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RKLKSRHWYYXXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S/c21-20(22,23)29-15-7-4-8-16(11-15)30-12-14-10-18(28)27-19(24-14)25-17(26-27)9-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2,(H,24,25,26).
What are the key properties of 2-benzyl-5-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-benzyl-5-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 432.43 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 24959665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).