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

C23H23F3N6O3S — CID 69006258

IUPAC3-[[1-[4-(1-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
SMILESCCC(N)c1ccc(-n2cc(CC3C(=O)NC=CN3S(=O)(=O)c3cccc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C23H23F3N6O3S/c1-2-20(27)15-6-8-18(9-7-15)31-14-17(29-30-31)13-21-22(33)28-10-11-32(21)36(34,35)19-5-3-4-16(12-19)23(24,25)26/h3-12,14,20-21H,2,13,27H2,1H3,(H,28,33)
InChIKeyRCQOXUOETFAETN-UHFFFAOYSA-N
MW520.54 g/mol
LogP2.90
Rot. Bonds7

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

3-[[1-[4-(1-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one (PubChem CID 69006258) has the molecular formula C23H23F3N6O3S and a molecular weight of 520.54 g/mol. Its IUPAC name is 3-[[1-[4-(1-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name3-[[1-[4-(1-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
PubChem CID69006258
Molecular FormulaC23H23F3N6O3S
Molecular Weight520.54 g/mol
Exact Mass520.15
IUPAC Name3-[[1-[4-(1-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
SMILESCCC(N)c1ccc(-n2cc(CC3C(=O)NC=CN3S(=O)(=O)c3cccc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C23H23F3N6O3S/c1-2-20(27)15-6-8-18(9-7-15)31-14-17(29-30-31)13-21-22(33)28-10-11-32(21)36(34,35)19-5-3-4-16(12-19)23(24,25)26/h3-12,14,20-21H,2,13,27H2,1H3,(H,28,33)
InChIKeyRCQOXUOETFAETN-UHFFFAOYSA-N
XLogP2.90
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 52.90
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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N-(4-acetylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]benzenesulfonamide
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(4S)-4-[4-({[(2-fluoro-4-methylphenyl)sulfonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methyl-L-prolinamide
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2-[[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide
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N-[4-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
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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
CID 11512825
(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
CID 11556216
(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
CID 11563575
(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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(1-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?
The IUPAC name of 3-[[1-[4-(1-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one (CID 69006258) is 3-[[1-[4-(1-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one.
What is the SMILES notation for 3-[[1-[4-(1-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?
The canonical SMILES for 3-[[1-[4-(1-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one is CCC(N)c1ccc(-n2cc(CC3C(=O)NC=CN3S(=O)(=O)c3cccc(C(F)(F)F)c3)nn2)cc1.
What is the InChIKey of 3-[[1-[4-(1-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?
The InChIKey is RCQOXUOETFAETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O3S/c1-2-20(27)15-6-8-18(9-7-15)31-14-17(29-30-31)13-21-22(33)28-10-11-32(21)36(34,35)19-5-3-4-16(12-19)23(24,25)26/h3-12,14,20-21H,2,13,27H2,1H3,(H,28,33).
What are the key properties of 3-[[1-[4-(1-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?
3-[[1-[4-(1-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one has a molecular weight of 520.54 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(1-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 69006258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).