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

C19H14BrClN4OS — CID 56947976

IUPAC3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1c(Cl)cccc1-n1ccn2c(SCc3cccc(Br)c3)nnc2c1=O
InChIInChI=1S/C19H14BrClN4OS/c1-12-15(21)6-3-7-16(12)24-8-9-25-17(18(24)26)22-23-19(25)27-11-13-4-2-5-14(20)10-13/h2-10H,11H2,1H3
InChIKeyQHBUCGOGRUCOQU-UHFFFAOYSA-N
MW461.77 g/mol
LogP4.90
Rot. Bonds4

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

3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 56947976) has the molecular formula C19H14BrClN4OS and a molecular weight of 461.77 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID56947976
Molecular FormulaC19H14BrClN4OS
Molecular Weight461.77 g/mol
Exact Mass459.98
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1c(Cl)cccc1-n1ccn2c(SCc3cccc(Br)c3)nnc2c1=O
InChIInChI=1S/C19H14BrClN4OS/c1-12-15(21)6-3-7-16(12)24-8-9-25-17(18(24)26)22-23-19(25)27-11-13-4-2-5-14(20)10-13/h2-10H,11H2,1H3
InChIKeyQHBUCGOGRUCOQU-UHFFFAOYSA-N
XLogP4.90
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.77
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 66826387
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-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56948223
7-(3-chloro-2-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 66824576
7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806516
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-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806234
7-(3-chloro-2-methylphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806233
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-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806224
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 3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 56947976) is 3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1c(Cl)cccc1-n1ccn2c(SCc3cccc(Br)c3)nnc2c1=O.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is QHBUCGOGRUCOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN4OS/c1-12-15(21)6-3-7-16(12)24-8-9-25-17(18(24)26)22-23-19(25)27-11-13-4-2-5-14(20)10-13/h2-10H,11H2,1H3.
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 461.77 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 56947976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).