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

C23H23F3N6O3S — CID 69006259

IUPAC3-[[1-[4-(3-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
SMILESNCCCc1ccc(-n2cc(CC3C(=O)NC=CN3S(=O)(=O)c3cccc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C23H23F3N6O3S/c24-23(25,26)17-4-1-5-20(13-17)36(34,35)32-12-11-28-22(33)21(32)14-18-15-31(30-29-18)19-8-6-16(7-9-19)3-2-10-27/h1,4-9,11-13,15,21H,2-3,10,14,27H2,(H,28,33)
InChIKeyIRSVRFISIJZBQX-UHFFFAOYSA-N
MW520.54 g/mol
LogP2.38
Rot. Bonds8

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

3-[[1-[4-(3-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one (PubChem CID 69006259) has the molecular formula C23H23F3N6O3S and a molecular weight of 520.54 g/mol. Its IUPAC name is 3-[[1-[4-(3-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name3-[[1-[4-(3-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
PubChem CID69006259
Molecular FormulaC23H23F3N6O3S
Molecular Weight520.54 g/mol
Exact Mass520.15
IUPAC Name3-[[1-[4-(3-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
SMILESNCCCc1ccc(-n2cc(CC3C(=O)NC=CN3S(=O)(=O)c3cccc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C23H23F3N6O3S/c24-23(25,26)17-4-1-5-20(13-17)36(34,35)32-12-11-28-22(33)21(32)14-18-15-31(30-29-18)19-8-6-16(7-9-19)3-2-10-27/h1,4-9,11-13,15,21H,2-3,10,14,27H2,(H,28,33)
InChIKeyIRSVRFISIJZBQX-UHFFFAOYSA-N
XLogP2.38
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 52.38
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-(3-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?
The IUPAC name of 3-[[1-[4-(3-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one (CID 69006259) is 3-[[1-[4-(3-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-(3-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?
The canonical SMILES for 3-[[1-[4-(3-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one is NCCCc1ccc(-n2cc(CC3C(=O)NC=CN3S(=O)(=O)c3cccc(C(F)(F)F)c3)nn2)cc1.
What is the InChIKey of 3-[[1-[4-(3-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?
The InChIKey is IRSVRFISIJZBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O3S/c24-23(25,26)17-4-1-5-20(13-17)36(34,35)32-12-11-28-22(33)21(32)14-18-15-31(30-29-18)19-8-6-16(7-9-19)3-2-10-27/h1,4-9,11-13,15,21H,2-3,10,14,27H2,(H,28,33).
What are the key properties of 3-[[1-[4-(3-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one?
3-[[1-[4-(3-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 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(3-aminopropyl)phenyl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 69006259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).