2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C24H21FN6O2S — CID 95919712

IUPAC2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)c1ccc(-c2noc(Cn3nc4c(Sc5cccc(F)c5)nccn4c3=O)n2)cc1
InChIInChI=1S/C24H21FN6O2S/c1-24(2,3)16-9-7-15(8-10-16)20-27-19(33-29-20)14-31-23(32)30-12-11-26-22(21(30)28-31)34-18-6-4-5-17(25)13-18/h4-13H,14H2,1-3H3
InChIKeyOBVHIUKASUZPHM-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.58
Rot. Bonds5

About 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 95919712) has the molecular formula C24H21FN6O2S and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID95919712
Molecular FormulaC24H21FN6O2S
Molecular Weight476.54 g/mol
Exact Mass476.14
IUPAC Name2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)c1ccc(-c2noc(Cn3nc4c(Sc5cccc(F)c5)nccn4c3=O)n2)cc1
InChIInChI=1S/C24H21FN6O2S/c1-24(2,3)16-9-7-15(8-10-16)20-27-19(33-29-20)14-31-23(32)30-12-11-26-22(21(30)28-31)34-18-6-4-5-17(25)13-18/h4-13H,14H2,1-3H3
InChIKeyOBVHIUKASUZPHM-UHFFFAOYSA-N
XLogP4.58
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one with MolForge

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Related Compounds

8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919817
8-(3-fluorophenyl)sulfanyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95922236
8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919975
7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 95920787
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(4-fluorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919385
2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919565
2-[(3-fluoro-4-methoxyphenyl)methyl]-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919573
3-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methylpyrimidin-4-one
CID 95921539
6-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077316
7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 95921244
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920684
3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-9-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 95920747

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 95919712) is 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(C)(C)c1ccc(-c2noc(Cn3nc4c(Sc5cccc(F)c5)nccn4c3=O)n2)cc1.
What is the InChIKey of 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is OBVHIUKASUZPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2S/c1-24(2,3)16-9-7-15(8-10-16)20-27-19(33-29-20)14-31-23(32)30-12-11-26-22(21(30)28-31)34-18-6-4-5-17(25)13-18/h4-13H,14H2,1-3H3.
What are the key properties of 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 476.54 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 95919712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).