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

C19H14ClFN4O2S — CID 50804929

IUPAC3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOc1ccccc1-n1ccn2c(SCc3ccc(F)cc3Cl)nnc2c1=O
InChIInChI=1S/C19H14ClFN4O2S/c1-27-16-5-3-2-4-15(16)24-8-9-25-17(18(24)26)22-23-19(25)28-11-12-6-7-13(21)10-14(12)20/h2-10H,11H2,1H3
InChIKeyQYBKYKSVXDDPNA-UHFFFAOYSA-N
MW416.87 g/mol
LogP3.97
Rot. Bonds5

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

3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50804929) has the molecular formula C19H14ClFN4O2S and a molecular weight of 416.87 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50804929
Molecular FormulaC19H14ClFN4O2S
Molecular Weight416.87 g/mol
Exact Mass416.05
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOc1ccccc1-n1ccn2c(SCc3ccc(F)cc3Cl)nnc2c1=O
InChIInChI=1S/C19H14ClFN4O2S/c1-27-16-5-3-2-4-15(16)24-8-9-25-17(18(24)26)22-23-19(25)28-11-12-6-7-13(21)10-14(12)20/h2-10H,11H2,1H3
InChIKeyQYBKYKSVXDDPNA-UHFFFAOYSA-N
XLogP3.97
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.97
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
7-(2-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804884
7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane
CID 159732995
7-(3-chloro-2-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 66824576
7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 66826387
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
CID 40623222
N-[(4-methoxyphenyl)methyl]-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804904
3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56948219
3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56947976
3-benzylsulfanyl-7-naphthalen-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56948708
3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806381
7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56948223

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50804929) is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is COc1ccccc1-n1ccn2c(SCc3ccc(F)cc3Cl)nnc2c1=O.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is QYBKYKSVXDDPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O2S/c1-27-16-5-3-2-4-15(16)24-8-9-25-17(18(24)26)22-23-19(25)28-11-12-6-7-13(21)10-14(12)20/h2-10H,11H2,1H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 416.87 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50804929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).