(E)-1-[4-[2-[1-[(3-fluorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one

C26H22FN3O — CID 155534457

IUPAC(E)-1-[4-[2-[1-[(3-fluorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(CCc2cn(Cc3cccc(F)c3)nn2)cc1
InChIInChI=1S/C26H22FN3O/c27-24-8-4-7-22(17-24)18-30-19-25(28-29-30)15-11-21-9-13-23(14-10-21)26(31)16-12-20-5-2-1-3-6-20/h1-10,12-14,16-17,19H,11,15,18H2/b16-12+
InChIKeyGBJQZKOSXHXBSB-FOWTUZBSSA-N
MW411.48 g/mol
LogP5.15
Rot. Bonds8

About (E)-1-[4-[2-[1-[(3-fluorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one

(E)-1-[4-[2-[1-[(3-fluorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one (PubChem CID 155534457) has the molecular formula C26H22FN3O and a molecular weight of 411.48 g/mol. Its IUPAC name is (E)-1-[4-[2-[1-[(3-fluorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-[1-[(3-fluorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one
PubChem CID155534457
Molecular FormulaC26H22FN3O
Molecular Weight411.48 g/mol
Exact Mass411.17
IUPAC Name(E)-1-[4-[2-[1-[(3-fluorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(CCc2cn(Cc3cccc(F)c3)nn2)cc1
InChIInChI=1S/C26H22FN3O/c27-24-8-4-7-22(17-24)18-30-19-25(28-29-30)15-11-21-9-13-23(14-10-21)26(31)16-12-20-5-2-1-3-6-20/h1-10,12-14,16-17,19H,11,15,18H2/b16-12+
InChIKeyGBJQZKOSXHXBSB-FOWTUZBSSA-N
XLogP5.15
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 46890278
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CID 71681844
CT-1
CID 154723741
9-[1-[(4-Benzoylphenyl)methyl]triazol-4-yl]nonanoic acid
CID 24789333
[4-[[4-(3-Hydroxypropyl)triazol-1-yl]methyl]phenyl]-phenylmethanone
CID 24793536
[4-[[4-(4-Pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone
CID 24793584
Phenyl-[4-[4-(4-phenyltriazol-1-yl)butyl]piperidin-1-yl]methanone
CID 45483879
1-(4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)phenyl)ethanone
CID 45484889
1-(4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)phenyl)propan-1-one
CID 45484897
1-phenyl-3-(1-phenyl-1H-tetrazol-5-yl)propan-1-one
CID 46890245
1-phenyl-3-(1-p-tolyl-1H-tetrazol-5-yl)propan-1-one
CID 46890279
3-(1-cyclohexyl-1H-tetrazol-5-yl)-1-phenylpropan-1-one
CID 46890336

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-[1-[(3-fluorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-[1-[(3-fluorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one (CID 155534457) is (E)-1-[4-[2-[1-[(3-fluorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-[1-[(3-fluorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-[1-[(3-fluorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)c1ccc(CCc2cn(Cc3cccc(F)c3)nn2)cc1.
What is the InChIKey of (E)-1-[4-[2-[1-[(3-fluorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is GBJQZKOSXHXBSB-FOWTUZBSSA-N. The full InChI is InChI=1S/C26H22FN3O/c27-24-8-4-7-22(17-24)18-30-19-25(28-29-30)15-11-21-9-13-23(14-10-21)26(31)16-12-20-5-2-1-3-6-20/h1-10,12-14,16-17,19H,11,15,18H2/b16-12+.
What are the key properties of (E)-1-[4-[2-[1-[(3-fluorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[2-[1-[(3-fluorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 411.48 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-[1-[(3-fluorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 155534457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).