3-[[1-[4-(2-aminoethyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one

C22H21F3N6O3S — CID 69008709

IUPAC3-[[1-[4-(2-aminoethyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
SMILESNCCc1ccc(-n2cc(CC3C(=O)NC=CN3S(=O)(=O)c3cccc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C22H21F3N6O3S/c23-22(24,25)16-2-1-3-19(12-16)35(33,34)31-11-10-27-21(32)20(31)13-17-14-30(29-28-17)18-6-4-15(5-7-18)8-9-26/h1-7,10-12,14,20H,8-9,13,26H2,(H,27,32)
InChIKeyHDTWJQRXTVOICA-UHFFFAOYSA-N
MW506.51 g/mol
LogP1.99
Rot. Bonds7

About 3-[[1-[4-(2-aminoethyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one

3-[[1-[4-(2-aminoethyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one (PubChem CID 69008709) has the molecular formula C22H21F3N6O3S and a molecular weight of 506.51 g/mol. Its IUPAC name is 3-[[1-[4-(2-aminoethyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name3-[[1-[4-(2-aminoethyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
PubChem CID69008709
Molecular FormulaC22H21F3N6O3S
Molecular Weight506.51 g/mol
Exact Mass506.13
IUPAC Name3-[[1-[4-(2-aminoethyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
SMILESNCCc1ccc(-n2cc(CC3C(=O)NC=CN3S(=O)(=O)c3cccc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C22H21F3N6O3S/c23-22(24,25)16-2-1-3-19(12-16)35(33,34)31-11-10-27-21(32)20(31)13-17-14-30(29-28-17)18-6-4-15(5-7-18)8-9-26/h1-7,10-12,14,20H,8-9,13,26H2,(H,27,32)
InChIKeyHDTWJQRXTVOICA-UHFFFAOYSA-N
XLogP1.99
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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US11236046, Example 87
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(3R)-3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
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(3R)-3-[[1-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
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(3R)-3-[[1-[(1R)-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
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(3R)-3-[[1-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
CID 11570831
(3R)-3-[[1-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
CID 11577999
(3R)-3-[[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
CID 11671804

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(2-aminoethyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?
The IUPAC name of 3-[[1-[4-(2-aminoethyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one (CID 69008709) is 3-[[1-[4-(2-aminoethyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one.
What is the SMILES notation for 3-[[1-[4-(2-aminoethyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?
The canonical SMILES for 3-[[1-[4-(2-aminoethyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one is NCCc1ccc(-n2cc(CC3C(=O)NC=CN3S(=O)(=O)c3cccc(C(F)(F)F)c3)nn2)cc1.
What is the InChIKey of 3-[[1-[4-(2-aminoethyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?
The InChIKey is HDTWJQRXTVOICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3S/c23-22(24,25)16-2-1-3-19(12-16)35(33,34)31-11-10-27-21(32)20(31)13-17-14-30(29-28-17)18-6-4-15(5-7-18)8-9-26/h1-7,10-12,14,20H,8-9,13,26H2,(H,27,32).
What are the key properties of 3-[[1-[4-(2-aminoethyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?
3-[[1-[4-(2-aminoethyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one has a molecular weight of 506.51 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(2-aminoethyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 69008709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).