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

C19H16N4OS — CID 24958937

IUPAC2-benzyl-5-(phenylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2ccccc2)nc2nc(Cc3ccccc3)[nH]n12
InChIInChI=1S/C19H16N4OS/c24-18-12-15(13-25-16-9-5-2-6-10-16)20-19-21-17(22-23(18)19)11-14-7-3-1-4-8-14/h1-10,12H,11,13H2,(H,20,21,22)
InChIKeyPAXBAEACGXWSRC-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.30
Rot. Bonds5

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

2-benzyl-5-(phenylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 24958937) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-benzyl-5-(phenylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzyl-5-(phenylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID24958937
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name2-benzyl-5-(phenylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2ccccc2)nc2nc(Cc3ccccc3)[nH]n12
InChIInChI=1S/C19H16N4OS/c24-18-12-15(13-25-16-9-5-2-6-10-16)20-19-21-17(22-23(18)19)11-14-7-3-1-4-8-14/h1-10,12H,11,13H2,(H,20,21,22)
InChIKeyPAXBAEACGXWSRC-UHFFFAOYSA-N
XLogP3.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(phenylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-benzyl-5-(phenylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 24958937) is 2-benzyl-5-(phenylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzyl-5-(phenylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-benzyl-5-(phenylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CSc2ccccc2)nc2nc(Cc3ccccc3)[nH]n12.
What is the InChIKey of 2-benzyl-5-(phenylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PAXBAEACGXWSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c24-18-12-15(13-25-16-9-5-2-6-10-16)20-19-21-17(22-23(18)19)11-14-7-3-1-4-8-14/h1-10,12H,11,13H2,(H,20,21,22).
What are the key properties of 2-benzyl-5-(phenylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-benzyl-5-(phenylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 348.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(phenylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 24958937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).