7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

C18H11ClN6O2S2 — CID 27373869

IUPAC7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESO=c1[nH]nc(SCc2nc(-c3ccccc3Cl)no2)n2nc(-c3cccs3)cc12
InChIInChI=1S/C18H11ClN6O2S2/c19-11-5-2-1-4-10(11)16-20-15(27-24-16)9-29-18-22-21-17(26)13-8-12(23-25(13)18)14-6-3-7-28-14/h1-8H,9H2,(H,21,26)
InChIKeyKZTMUKMMBPUYHG-UHFFFAOYSA-N
MW442.91 g/mol
LogP4.14
Rot. Bonds5

About 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 27373869) has the molecular formula C18H11ClN6O2S2 and a molecular weight of 442.91 g/mol. Its IUPAC name is 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID27373869
Molecular FormulaC18H11ClN6O2S2
Molecular Weight442.91 g/mol
Exact Mass442.01
IUPAC Name7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESO=c1[nH]nc(SCc2nc(-c3ccccc3Cl)no2)n2nc(-c3cccs3)cc12
InChIInChI=1S/C18H11ClN6O2S2/c19-11-5-2-1-4-10(11)16-20-15(27-24-16)9-29-18-22-21-17(26)13-8-12(23-25(13)18)14-6-3-7-28-14/h1-8H,9H2,(H,21,26)
InChIKeyKZTMUKMMBPUYHG-UHFFFAOYSA-N
XLogP4.14
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 27373869) is 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is O=c1[nH]nc(SCc2nc(-c3ccccc3Cl)no2)n2nc(-c3cccs3)cc12.
What is the InChIKey of 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is KZTMUKMMBPUYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN6O2S2/c19-11-5-2-1-4-10(11)16-20-15(27-24-16)9-29-18-22-21-17(26)13-8-12(23-25(13)18)14-6-3-7-28-14/h1-8H,9H2,(H,21,26).
What are the key properties of 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 442.91 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 27373869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).