7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C25H25FN6O2S — CID 50806478

IUPAC7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1ccc(-n2ccn3c(SCC(=O)N4CCN(c5ccc(F)cc5)CC4)nnc3c2=O)cc1C
InChIInChI=1S/C25H25FN6O2S/c1-17-3-6-21(15-18(17)2)31-13-14-32-23(24(31)34)27-28-25(32)35-16-22(33)30-11-9-29(10-12-30)20-7-4-19(26)5-8-20/h3-8,13-15H,9-12,16H2,1-2H3
InChIKeyOPJDMKAKGOHVIZ-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.08
Rot. Bonds5

About 7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50806478) has the molecular formula C25H25FN6O2S and a molecular weight of 492.58 g/mol. Its IUPAC name is 7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50806478
Molecular FormulaC25H25FN6O2S
Molecular Weight492.58 g/mol
Exact Mass492.17
IUPAC Name7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1ccc(-n2ccn3c(SCC(=O)N4CCN(c5ccc(F)cc5)CC4)nnc3c2=O)cc1C
InChIInChI=1S/C25H25FN6O2S/c1-17-3-6-21(15-18(17)2)31-13-14-32-23(24(31)34)27-28-25(32)35-16-22(33)30-11-9-29(10-12-30)20-7-4-19(26)5-8-20/h3-8,13-15H,9-12,16H2,1-2H3
InChIKeyOPJDMKAKGOHVIZ-UHFFFAOYSA-N
XLogP3.08
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163358424
7-(3,4-dimethylphenyl)-3-[(4-ethenylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806282
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
3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 95054279
3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806224
7-(3-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50795883
7-(3-fluorophenyl)-3-[(2R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 94079637
1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 113075520
7-(3,4-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806159
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 30697196
7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355218

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50806478) is 7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1ccc(-n2ccn3c(SCC(=O)N4CCN(c5ccc(F)cc5)CC4)nnc3c2=O)cc1C.
What is the InChIKey of 7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is OPJDMKAKGOHVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2S/c1-17-3-6-21(15-18(17)2)31-13-14-32-23(24(31)34)27-28-25(32)35-16-22(33)30-11-9-29(10-12-30)20-7-4-19(26)5-8-20/h3-8,13-15H,9-12,16H2,1-2H3.
What are the key properties of 7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 492.58 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50806478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).