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

C25H20N4O2S — CID 24959667

IUPAC2-benzyl-5-[(4-phenoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2ccc(Oc3ccccc3)cc2)nc2nc(Cc3ccccc3)[nH]n12
InChIInChI=1S/C25H20N4O2S/c30-24-16-19(26-25-27-23(28-29(24)25)15-18-7-3-1-4-8-18)17-32-22-13-11-21(12-14-22)31-20-9-5-2-6-10-20/h1-14,16H,15,17H2,(H,26,27,28)
InChIKeyPJIQANKHIZXEOU-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.09
Rot. Bonds7

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

2-benzyl-5-[(4-phenoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 24959667) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-benzyl-5-[(4-phenoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzyl-5-[(4-phenoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID24959667
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name2-benzyl-5-[(4-phenoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2ccc(Oc3ccccc3)cc2)nc2nc(Cc3ccccc3)[nH]n12
InChIInChI=1S/C25H20N4O2S/c30-24-16-19(26-25-27-23(28-29(24)25)15-18-7-3-1-4-8-18)17-32-22-13-11-21(12-14-22)31-20-9-5-2-6-10-20/h1-14,16H,15,17H2,(H,26,27,28)
InChIKeyPJIQANKHIZXEOU-UHFFFAOYSA-N
XLogP5.09
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-5-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 24959665
2-benzyl-5-[(2,5-dimethylfuran-3-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 24960030
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
5-(phenoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 21253143
2-benzyl-5-[(4-phenoxyphenyl)-sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 87516398
2-benzyl-5-[(4-hydroxyphenyl)-phenylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 91202255
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-[(4-phenoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-benzyl-5-[(4-phenoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 24959667) is 2-benzyl-5-[(4-phenoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzyl-5-[(4-phenoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-benzyl-5-[(4-phenoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CSc2ccc(Oc3ccccc3)cc2)nc2nc(Cc3ccccc3)[nH]n12.
What is the InChIKey of 2-benzyl-5-[(4-phenoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PJIQANKHIZXEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c30-24-16-19(26-25-27-23(28-29(24)25)15-18-7-3-1-4-8-18)17-32-22-13-11-21(12-14-22)31-20-9-5-2-6-10-20/h1-14,16H,15,17H2,(H,26,27,28).
What are the key properties of 2-benzyl-5-[(4-phenoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-benzyl-5-[(4-phenoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 440.53 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(4-phenoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 24959667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).