2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H8ClF3N4OS — CID 17160002

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(F)(F)F)nc2nc(SCc3ccc(Cl)cc3)[nH]n12
InChIInChI=1S/C13H8ClF3N4OS/c14-8-3-1-7(2-4-8)6-23-12-19-11-18-9(13(15,16)17)5-10(22)21(11)20-12/h1-5H,6H2,(H,18,19,20)
InChIKeyHMGWZOINIQYRQI-UHFFFAOYSA-N
MW360.75 g/mol
LogP3.38
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 17160002) has the molecular formula C13H8ClF3N4OS and a molecular weight of 360.75 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID17160002
Molecular FormulaC13H8ClF3N4OS
Molecular Weight360.75 g/mol
Exact Mass360.01
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(F)(F)F)nc2nc(SCc3ccc(Cl)cc3)[nH]n12
InChIInChI=1S/C13H8ClF3N4OS/c14-8-3-1-7(2-4-8)6-23-12-19-11-18-9(13(15,16)17)5-10(22)21(11)20-12/h1-5H,6H2,(H,18,19,20)
InChIKeyHMGWZOINIQYRQI-UHFFFAOYSA-N
XLogP3.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 17160002) is 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(C(F)(F)F)nc2nc(SCc3ccc(Cl)cc3)[nH]n12.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HMGWZOINIQYRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4OS/c14-8-3-1-7(2-4-8)6-23-12-19-11-18-9(13(15,16)17)5-10(22)21(11)20-12/h1-5H,6H2,(H,18,19,20).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 360.75 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 17160002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).