3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate

C22H20F3N3O3 — CID 155546521

IUPAC3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)31-20-11-8-18(9-12-20)15-28-16-19(26-27-28)7-4-14-30-21(29)13-10-17-5-2-1-3-6-17/h1-3,5-6,8-13,16H,4,7,14-15H2/b13-10+
InChIKeyNBYLHRXHDLGHME-JLHYYAGUSA-N
MW431.41 g/mol
LogP4.41
Rot. Bonds9

About 3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate

3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate (PubChem CID 155546521) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate
PubChem CID155546521
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)31-20-11-8-18(9-12-20)15-28-16-19(26-27-28)7-4-14-30-21(29)13-10-17-5-2-1-3-6-17/h1-3,5-6,8-13,16H,4,7,14-15H2/b13-10+
InChIKeyNBYLHRXHDLGHME-JLHYYAGUSA-N
XLogP4.41
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(4-iodophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate
CID 155517013
(1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate
CID 102443145
(E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
CID 85468959
1-benzyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 134003826
3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
CID 70290323
2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetic acid
CID 11599403
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 155512880
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538791
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706
3-[dichloro-[3-[(E)-3-phenylprop-2-enoyl]oxypropyl]-λ4-selanyl]propyl (E)-3-phenylprop-2-enoate
CID 134925812

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate (CID 155546521) is 3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccc(OC(F)(F)F)cc2)nn1.
What is the InChIKey of 3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate?
The InChIKey is NBYLHRXHDLGHME-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-22(24,25)31-20-11-8-18(9-12-20)15-28-16-19(26-27-28)7-4-14-30-21(29)13-10-17-5-2-1-3-6-17/h1-3,5-6,8-13,16H,4,7,14-15H2/b13-10+.
What are the key properties of 3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate?
3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate has a molecular weight of 431.41 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 155546521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).