7-(4-bromophenyl)-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C22H19BrN4O2S — CID 50806268

IUPAC7-(4-bromophenyl)-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1cc(C)c(C(=O)CSc2nnc3c(=O)n(-c4ccc(Br)cc4)ccn23)cc1C
InChIInChI=1S/C22H19BrN4O2S/c1-13-10-15(3)18(11-14(13)2)19(28)12-30-22-25-24-20-21(29)26(8-9-27(20)22)17-6-4-16(23)5-7-17/h4-11H,12H2,1-3H3
InChIKeyDOKRQDUDBSMKCO-UHFFFAOYSA-N
MW483.39 g/mol
LogP4.54
Rot. Bonds5

About 7-(4-bromophenyl)-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(4-bromophenyl)-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50806268) has the molecular formula C22H19BrN4O2S and a molecular weight of 483.39 g/mol. Its IUPAC name is 7-(4-bromophenyl)-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(4-bromophenyl)-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50806268
Molecular FormulaC22H19BrN4O2S
Molecular Weight483.39 g/mol
Exact Mass482.04
IUPAC Name7-(4-bromophenyl)-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1cc(C)c(C(=O)CSc2nnc3c(=O)n(-c4ccc(Br)cc4)ccn23)cc1C
InChIInChI=1S/C22H19BrN4O2S/c1-13-10-15(3)18(11-14(13)2)19(28)12-30-22-25-24-20-21(29)26(8-9-27(20)22)17-6-4-16(23)5-7-17/h4-11H,12H2,1-3H3
InChIKeyDOKRQDUDBSMKCO-UHFFFAOYSA-N
XLogP4.54
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(4-bromophenyl)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806240
7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806324
7-(4-bromophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806267
3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804973
2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 50806394
7-(4-bromophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 172880503
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-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163358424
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
2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806383
3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804854
3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806224

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(4-bromophenyl)-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50806268) is 7-(4-bromophenyl)-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(4-bromophenyl)-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(4-bromophenyl)-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1cc(C)c(C(=O)CSc2nnc3c(=O)n(-c4ccc(Br)cc4)ccn23)cc1C.
What is the InChIKey of 7-(4-bromophenyl)-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is DOKRQDUDBSMKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O2S/c1-13-10-15(3)18(11-14(13)2)19(28)12-30-22-25-24-20-21(29)26(8-9-27(20)22)17-6-4-16(23)5-7-17/h4-11H,12H2,1-3H3.
What are the key properties of 7-(4-bromophenyl)-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(4-bromophenyl)-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 483.39 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50806268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).