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

C20H17ClN4OS — CID 50806224

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1ccc(-n2ccn3c(SCc4ccc(Cl)cc4)nnc3c2=O)cc1C
InChIInChI=1S/C20H17ClN4OS/c1-13-3-8-17(11-14(13)2)24-9-10-25-18(19(24)26)22-23-20(25)27-12-15-4-6-16(21)7-5-15/h3-11H,12H2,1-2H3
InChIKeyHMTQJSZGBYGUPY-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.44
Rot. Bonds4

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

3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50806224) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50806224
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1ccc(-n2ccn3c(SCc4ccc(Cl)cc4)nnc3c2=O)cc1C
InChIInChI=1S/C20H17ClN4OS/c1-13-3-8-17(11-14(13)2)24-9-10-25-18(19(24)26)22-23-20(25)27-12-15-4-6-16(21)7-5-15/h3-11H,12H2,1-2H3
InChIKeyHMTQJSZGBYGUPY-UHFFFAOYSA-N
XLogP4.44
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50806224) is 3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1ccc(-n2ccn3c(SCc4ccc(Cl)cc4)nnc3c2=O)cc1C.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is HMTQJSZGBYGUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-13-3-8-17(11-14(13)2)24-9-10-25-18(19(24)26)22-23-20(25)27-12-15-4-6-16(21)7-5-15/h3-11H,12H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 396.90 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50806224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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