3-benzylsulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C18H14N4OS — CID 135436983

IUPAC3-benzylsulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)n2c(SCc3ccccc3)nnc2[nH]1
InChIInChI=1S/C18H14N4OS/c23-16-11-15(14-9-5-2-6-10-14)22-17(19-16)20-21-18(22)24-12-13-7-3-1-4-8-13/h1-11H,12H2,(H,19,20,23)
InChIKeyNQTPWBAUKNOFQI-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.38
Rot. Bonds4

About 3-benzylsulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-benzylsulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135436983) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzylsulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135436983
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name3-benzylsulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)n2c(SCc3ccccc3)nnc2[nH]1
InChIInChI=1S/C18H14N4OS/c23-16-11-15(14-9-5-2-6-10-14)22-17(19-16)20-21-18(22)24-12-13-7-3-1-4-8-13/h1-11H,12H2,(H,19,20,23)
InChIKeyNQTPWBAUKNOFQI-UHFFFAOYSA-N
XLogP3.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-benzylsulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135436983) is 3-benzylsulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-benzylsulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-benzylsulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is O=c1cc(-c2ccccc2)n2c(SCc3ccccc3)nnc2[nH]1.
What is the InChIKey of 3-benzylsulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is NQTPWBAUKNOFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c23-16-11-15(14-9-5-2-6-10-14)22-17(19-16)20-21-18(22)24-12-13-7-3-1-4-8-13/h1-11H,12H2,(H,19,20,23).
What are the key properties of 3-benzylsulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-benzylsulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 334.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135436983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).