7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C20H18N4O2S — CID 50806230

IUPAC7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOc1cccc(-n2ccn3c(SCc4ccc(C)cc4)nnc3c2=O)c1
InChIInChI=1S/C20H18N4O2S/c1-14-6-8-15(9-7-14)13-27-20-22-21-18-19(25)23(10-11-24(18)20)16-4-3-5-17(12-16)26-2/h3-12H,13H2,1-2H3
InChIKeyHTKSJOHANSOUDR-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.49
Rot. Bonds5

About 7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50806230) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50806230
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOc1cccc(-n2ccn3c(SCc4ccc(C)cc4)nnc3c2=O)c1
InChIInChI=1S/C20H18N4O2S/c1-14-6-8-15(9-7-14)13-27-20-22-21-18-19(25)23(10-11-24(18)20)16-4-3-5-17(12-16)26-2/h3-12H,13H2,1-2H3
InChIKeyHTKSJOHANSOUDR-UHFFFAOYSA-N
XLogP3.49
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804885
N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806257
N-[(4-methoxyphenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806288
2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 50806454
7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804748
3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806224
7-(3,4-dimethylphenyl)-3-[(4-ethenylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806282
3-ethylsulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355191
3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806381
2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 50806503
3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804973
7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355218

Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50806230) is 7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is COc1cccc(-n2ccn3c(SCc4ccc(C)cc4)nnc3c2=O)c1.
What is the InChIKey of 7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is HTKSJOHANSOUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-14-6-8-15(9-7-14)13-27-20-22-21-18-19(25)23(10-11-24(18)20)16-4-3-5-17(12-16)26-2/h3-12H,13H2,1-2H3.
What are the key properties of 7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 378.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50806230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).