(2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine

C26H28N4 — CID 124821452

IUPAC(2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
SMILESC[C@@H](CCc1ccccc1)NCc1nn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C26H28N4/c1-21(17-18-22-11-5-2-6-12-22)27-19-25-26(24-15-9-4-10-16-24)29-30(28-25)20-23-13-7-3-8-14-23/h2-16,21,27H,17-20H2,1H3/t21-/m0/s1
InChIKeyFYHFXNKHQLRFPL-NRFANRHFSA-N
MW396.54 g/mol
LogP5.10
Rot. Bonds9

About (2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine

(2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine (PubChem CID 124821452) has the molecular formula C26H28N4 and a molecular weight of 396.54 g/mol. Its IUPAC name is (2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
PubChem CID124821452
Molecular FormulaC26H28N4
Molecular Weight396.54 g/mol
Exact Mass396.23
IUPAC Name(2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
SMILESC[C@@H](CCc1ccccc1)NCc1nn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C26H28N4/c1-21(17-18-22-11-5-2-6-12-22)27-19-25-26(24-15-9-4-10-16-24)29-30(28-25)20-23-13-7-3-8-14-23/h2-16,21,27H,17-20H2,1H3/t21-/m0/s1
InChIKeyFYHFXNKHQLRFPL-NRFANRHFSA-N
XLogP5.10
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 124821453
(2S)-N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 124830978
(2S)-4-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]butan-2-amine
CID 124806079
(2R)-1-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]propan-2-ol
CID 51684317
(2R)-2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]butan-1-ol
CID 124820127
N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-2-amine
CID 124805517
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-2-amine
CID 124810179
N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine
CID 124895635
(1R)-2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]-1-phenylethanol
CID 124785919
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211330
(1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
CID 124823834
(2S)-4-phenyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]butan-2-amine
CID 41047282

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine?
The IUPAC name of (2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine (CID 124821452) is (2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for (2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine?
The canonical SMILES for (2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine is C[C@@H](CCc1ccccc1)NCc1nn(Cc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine?
The InChIKey is FYHFXNKHQLRFPL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N4/c1-21(17-18-22-11-5-2-6-12-22)27-19-25-26(24-15-9-4-10-16-24)29-30(28-25)20-23-13-7-3-8-14-23/h2-16,21,27H,17-20H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine?
(2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine has a molecular weight of 396.54 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 124821452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).