7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C20H17ClN4OS — CID 50806516

IUPAC7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1cccc(CSc2nnc3c(=O)n(-c4cc(Cl)ccc4C)ccn23)c1
InChIInChI=1S/C20H17ClN4OS/c1-13-4-3-5-15(10-13)12-27-20-23-22-18-19(26)24(8-9-25(18)20)17-11-16(21)7-6-14(17)2/h3-11H,12H2,1-2H3
InChIKeyZVSHDEKMHYPUCE-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.44
Rot. Bonds4

About 7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50806516) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50806516
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1cccc(CSc2nnc3c(=O)n(-c4cc(Cl)ccc4C)ccn23)c1
InChIInChI=1S/C20H17ClN4OS/c1-13-4-3-5-15(10-13)12-27-20-23-22-18-19(26)24(8-9-25(18)20)17-11-16(21)7-6-14(17)2/h3-11H,12H2,1-2H3
InChIKeyZVSHDEKMHYPUCE-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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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806224
7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 66826387
3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56947976
7-(5-chloro-2-methylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806236
3-benzylsulfanyl-7-naphthalen-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56948708
7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804885
3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56948219
7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane
CID 159732995
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide
CID 42746587
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42746180
7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806230
7-(2-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804884

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50806516) is 7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1cccc(CSc2nnc3c(=O)n(-c4cc(Cl)ccc4C)ccn23)c1.
What is the InChIKey of 7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is ZVSHDEKMHYPUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-13-4-3-5-15(10-13)12-27-20-23-22-18-19(26)24(8-9-25(18)20)17-11-16(21)7-6-14(17)2/h3-11H,12H2,1-2H3.
What are the key properties of 7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[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 7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50806516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).