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

C26H22F6N4O — CID 15295112

IUPAC2-[(2-aminophenyl)methyl]-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one
SMILESNc1ccccc1Cn1nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C26H22F6N4O/c27-25(28,29)20-12-18(13-21(14-20)26(30,31)32)10-11-23-34-36(16-19-8-4-5-9-22(19)33)24(37)35(23)15-17-6-2-1-3-7-17/h1-9,12-14H,10-11,15-16,33H2
InChIKeyVAJANUQHQJVMSJ-UHFFFAOYSA-N
MW520.48 g/mol
LogP5.55
Rot. Bonds7

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

2-[(2-aminophenyl)methyl]-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one (PubChem CID 15295112) has the molecular formula C26H22F6N4O and a molecular weight of 520.48 g/mol. Its IUPAC name is 2-[(2-aminophenyl)methyl]-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2-aminophenyl)methyl]-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one
PubChem CID15295112
Molecular FormulaC26H22F6N4O
Molecular Weight520.48 g/mol
Exact Mass520.17
IUPAC Name2-[(2-aminophenyl)methyl]-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one
SMILESNc1ccccc1Cn1nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C26H22F6N4O/c27-25(28,29)20-12-18(13-21(14-20)26(30,31)32)10-11-23-34-36(16-19-8-4-5-9-22(19)33)24(37)35(23)15-17-6-2-1-3-7-17/h1-9,12-14H,10-11,15-16,33H2
InChIKeyVAJANUQHQJVMSJ-UHFFFAOYSA-N
XLogP5.55
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-one
CID 19707304
4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-prop-2-enyl-1,2,4-triazol-3-one
CID 19707308
4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one
CID 15295128
4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[2-methyl-3-(4-phenylpiperidin-1-yl)propyl]-1,2,4-triazol-3-one
CID 15295125
1-[(2-aminophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81320413
1-benzyl-3,5-bis(trifluoromethyl)benzene
CID 11993967
4-(2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058762
1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole
CID 138757291
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
N-(2-aminophenyl)-4-[[3-methyl-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide
CID 59127375
1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole
CID 139721542
2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 59015978

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)methyl]-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2-aminophenyl)methyl]-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one (CID 15295112) is 2-[(2-aminophenyl)methyl]-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2-aminophenyl)methyl]-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2-aminophenyl)methyl]-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one is Nc1ccccc1Cn1nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 2-[(2-aminophenyl)methyl]-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one?
The InChIKey is VAJANUQHQJVMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N4O/c27-25(28,29)20-12-18(13-21(14-20)26(30,31)32)10-11-23-34-36(16-19-8-4-5-9-22(19)33)24(37)35(23)15-17-6-2-1-3-7-17/h1-9,12-14H,10-11,15-16,33H2.
What are the key properties of 2-[(2-aminophenyl)methyl]-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one?
2-[(2-aminophenyl)methyl]-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one has a molecular weight of 520.48 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)methyl]-4-benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 15295112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).