3-[(4-bromophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C18H13BrN4OS — CID 135436996

IUPAC3-[(4-bromophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)n2c(SCc3ccc(Br)cc3)nnc2[nH]1
InChIInChI=1S/C18H13BrN4OS/c19-14-8-6-12(7-9-14)11-25-18-22-21-17-20-16(24)10-15(23(17)18)13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21,24)
InChIKeyZMEYOIZAPLUFMS-UHFFFAOYSA-N
MW413.30 g/mol
LogP4.14
Rot. Bonds4

About 3-[(4-bromophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-[(4-bromophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135436996) has the molecular formula C18H13BrN4OS and a molecular weight of 413.30 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135436996
Molecular FormulaC18H13BrN4OS
Molecular Weight413.30 g/mol
Exact Mass412.00
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)n2c(SCc3ccc(Br)cc3)nnc2[nH]1
InChIInChI=1S/C18H13BrN4OS/c19-14-8-6-12(7-9-14)11-25-18-22-21-17-20-16(24)10-15(23(17)18)13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21,24)
InChIKeyZMEYOIZAPLUFMS-UHFFFAOYSA-N
XLogP4.14
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzylthio)-5-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436983
3-((3-methylbenzyl)thio)-5-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436985
3-[(4-chlorobenzyl)thio]-5-phenyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436997
3-[(2-chlorobenzyl)thio]-5-phenyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436999
3-((2-methylbenzyl)thio)-5-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436984
3-((2,5-dimethylbenzyl)thio)-5-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436986
3-((4-methylbenzyl)thio)-5-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436987
3-((4-fluorobenzyl)thio)-5-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436995
5-phenyl-3-((3-(trifluoromethyl)benzyl)thio)-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135732013
5-phenyl-3-((4-(trifluoromethyl)benzyl)thio)-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135732014
3-((4-bromobenzyl)thio)-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135732188
5-amino-3-[(4-bromobenzyl)sulfanyl][1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135399178

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135436996) is 3-[(4-bromophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is O=c1cc(-c2ccccc2)n2c(SCc3ccc(Br)cc3)nnc2[nH]1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is ZMEYOIZAPLUFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4OS/c19-14-8-6-12(7-9-14)11-25-18-22-21-17-20-16(24)10-15(23(17)18)13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21,24).
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[(4-bromophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 413.30 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135436996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).