4-[(3-aminophenyl)methyl]-4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-4-ium-5-one

C26H23F6N4O+ — CID 54491199

IUPAC4-[(3-aminophenyl)methyl]-4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-4-ium-5-one
SMILESNc1cccc(C[N+]2(Cc3ccccc3)C(=O)NN=C2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H22F6N4O/c27-25(28,29)20-11-18(12-21(14-20)26(30,31)32)9-10-23-34-35-24(37)36(23,15-17-5-2-1-3-6-17)16-19-7-4-8-22(33)13-19/h1-8,11-14H,9-10,15-16,33H2/p+1
InChIKeyVPXCCRQPGPGGFQ-UHFFFAOYSA-O
MW521.49 g/mol
LogP6.49
Rot. Bonds7

About 4-[(3-aminophenyl)methyl]-4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-4-ium-5-one

4-[(3-aminophenyl)methyl]-4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-4-ium-5-one (PubChem CID 54491199) has the molecular formula C26H23F6N4O+ and a molecular weight of 521.49 g/mol. Its IUPAC name is 4-[(3-aminophenyl)methyl]-4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-4-ium-5-one.

Molecular Properties

Compound Name4-[(3-aminophenyl)methyl]-4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-4-ium-5-one
PubChem CID54491199
Molecular FormulaC26H23F6N4O+
Molecular Weight521.49 g/mol
Exact Mass521.18
IUPAC Name4-[(3-aminophenyl)methyl]-4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-4-ium-5-one
SMILESNc1cccc(C[N+]2(Cc3ccccc3)C(=O)NN=C2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H22F6N4O/c27-25(28,29)20-11-18(12-21(14-20)26(30,31)32)9-10-23-34-35-24(37)36(23,15-17-5-2-1-3-6-17)16-19-7-4-8-22(33)13-19/h1-8,11-14H,9-10,15-16,33H2/p+1
InChIKeyVPXCCRQPGPGGFQ-UHFFFAOYSA-O
XLogP6.49
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3,5-bis(trifluoromethyl)benzene
CID 11993967
aniline;3-(trifluoromethyl)aniline
CID 160634583
2-[(2-aminophenyl)methyl]-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one
CID 15295112
N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 75415095
3-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]aniline
CID 43457992
3-(2,2,2-trifluoroethyl)aniline
CID 54595012
(5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-phenyl-4,5-dihydroimidazol-2-amine
CID 16682614
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-phenylmethanamine
CID 42776865
1-(3-aminophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116548555
4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-prop-2-enyl-1,2,4-triazol-3-one
CID 19707308
2-[1-[4-ethyl-3-(trifluoromethyl)phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine
CID 143474512
2-(3-aminophenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 28712241

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)methyl]-4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-4-ium-5-one?
The IUPAC name of 4-[(3-aminophenyl)methyl]-4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-4-ium-5-one (CID 54491199) is 4-[(3-aminophenyl)methyl]-4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-4-ium-5-one.
What is the SMILES notation for 4-[(3-aminophenyl)methyl]-4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-4-ium-5-one?
The canonical SMILES for 4-[(3-aminophenyl)methyl]-4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-4-ium-5-one is Nc1cccc(C[N+]2(Cc3ccccc3)C(=O)NN=C2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[(3-aminophenyl)methyl]-4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-4-ium-5-one?
The InChIKey is VPXCCRQPGPGGFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22F6N4O/c27-25(28,29)20-11-18(12-21(14-20)26(30,31)32)9-10-23-34-35-24(37)36(23,15-17-5-2-1-3-6-17)16-19-7-4-8-22(33)13-19/h1-8,11-14H,9-10,15-16,33H2/p+1.
What are the key properties of 4-[(3-aminophenyl)methyl]-4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-4-ium-5-one?
4-[(3-aminophenyl)methyl]-4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-4-ium-5-one has a molecular weight of 521.49 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)methyl]-4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-4-ium-5-one is sourced from PubChem (CID 54491199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).