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

C24H21N7O2S — CID 95919975

IUPAC8-(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
SMILESCSc1ccc(-c2noc(Cn3nc4c(N5CCc6ccccc6C5)nccn4c3=O)n2)cc1
InChIInChI=1S/C24H21N7O2S/c1-34-19-8-6-17(7-9-19)21-26-20(33-28-21)15-31-24(32)30-13-11-25-22(23(30)27-31)29-12-10-16-4-2-3-5-18(16)14-29/h2-9,11,13H,10,12,14-15H2,1H3
InChIKeyCTDFHRMGZSQQSB-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.27
Rot. Bonds5

About 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

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 (PubChem CID 95919975) has the molecular formula C24H21N7O2S and a molecular weight of 471.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID95919975
Molecular FormulaC24H21N7O2S
Molecular Weight471.55 g/mol
Exact Mass471.15
IUPAC Name8-(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
SMILESCSc1ccc(-c2noc(Cn3nc4c(N5CCc6ccccc6C5)nccn4c3=O)n2)cc1
InChIInChI=1S/C24H21N7O2S/c1-34-19-8-6-17(7-9-19)21-26-20(33-28-21)15-31-24(32)30-13-11-25-22(23(30)27-31)29-12-10-16-4-2-3-5-18(16)14-29/h2-9,11,13H,10,12,14-15H2,1H3
InChIKeyCTDFHRMGZSQQSB-UHFFFAOYSA-N
XLogP3.27
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920696
methyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate
CID 95919968
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
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
N-[2-(cyclohexen-1-yl)ethyl]-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53142476
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
3-(4-methylsulfanylphenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 46859002
4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101054
3-(4-methylsulfanylphenyl)-5-[(3-piperidin-1-ylpyrazin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95919482
2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
CID 66493824
6-methyl-3-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one
CID 95921537
(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 95056407

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1ccc(-c2noc(Cn3nc4c(N5CCc6ccccc6C5)nccn4c3=O)n2)cc1.
What is the InChIKey of 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?
The InChIKey is CTDFHRMGZSQQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2S/c1-34-19-8-6-17(7-9-19)21-26-20(33-28-21)15-31-24(32)30-13-11-25-22(23(30)27-31)29-12-10-16-4-2-3-5-18(16)14-29/h2-9,11,13H,10,12,14-15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 471.55 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95919975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).