(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methyl-3-methylsulfonylphenyl)methanone

C16H20N4O3S — CID 56802306

IUPAC(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methyl-3-methylsulfonylphenyl)methanone
SMILESCCc1nnc2n1CCN(C(=O)c1ccc(C)c(S(C)(=O)=O)c1)C2
InChIInChI=1S/C16H20N4O3S/c1-4-14-17-18-15-10-19(7-8-20(14)15)16(21)12-6-5-11(2)13(9-12)24(3,22)23/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyVELXMSXCRNAQDO-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.21
Rot. Bonds3

About (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methyl-3-methylsulfonylphenyl)methanone

(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methyl-3-methylsulfonylphenyl)methanone (PubChem CID 56802306) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methyl-3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methyl-3-methylsulfonylphenyl)methanone
PubChem CID56802306
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methyl-3-methylsulfonylphenyl)methanone
SMILESCCc1nnc2n1CCN(C(=O)c1ccc(C)c(S(C)(=O)=O)c1)C2
InChIInChI=1S/C16H20N4O3S/c1-4-14-17-18-15-10-19(7-8-20(14)15)16(21)12-6-5-11(2)13(9-12)24(3,22)23/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyVELXMSXCRNAQDO-UHFFFAOYSA-N
XLogP1.21
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-(4-methyl-3-methylsulfonylbenzoyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 46486971
(3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone
CID 118473535
(4-bromo-3-fluorophenyl)-[3-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 119042134
(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(5-fluoro-1H-indol-2-yl)methanone
CID 56778782
(3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125132542
(3-aminopiperidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 119378692
(3-fluorophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53015177
(2,3-dimethyl-1H-indol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 91956763
ethyl 4-[3-(dimethylsulfamoyl)-4-methylbenzoyl]piperazine-1-carboxylate
CID 110295888
[3-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)azetidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 128986621
3H-benzimidazol-5-yl-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 110743606
[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-methylphenyl)methanone
CID 134787718

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methyl-3-methylsulfonylphenyl)methanone?
The IUPAC name of (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methyl-3-methylsulfonylphenyl)methanone (CID 56802306) is (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methyl-3-methylsulfonylphenyl)methanone.
What is the SMILES notation for (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methyl-3-methylsulfonylphenyl)methanone?
The canonical SMILES for (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methyl-3-methylsulfonylphenyl)methanone is CCc1nnc2n1CCN(C(=O)c1ccc(C)c(S(C)(=O)=O)c1)C2.
What is the InChIKey of (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methyl-3-methylsulfonylphenyl)methanone?
The InChIKey is VELXMSXCRNAQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-4-14-17-18-15-10-19(7-8-20(14)15)16(21)12-6-5-11(2)13(9-12)24(3,22)23/h5-6,9H,4,7-8,10H2,1-3H3.
What are the key properties of (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methyl-3-methylsulfonylphenyl)methanone?
(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methyl-3-methylsulfonylphenyl)methanone has a molecular weight of 348.43 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-methyl-3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 56802306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).