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

C21H19F2N3O2 — CID 155549050

IUPAC3-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccc(F)c(F)c2)nn1
InChIInChI=1S/C21H19F2N3O2/c22-19-10-8-17(13-20(19)23)14-26-15-18(24-25-26)7-4-12-28-21(27)11-9-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,15H,4,7,12,14H2/b11-9+
InChIKeyCDLCPCOGTWIUIX-PKNBQFBNSA-N
MW383.40 g/mol
LogP3.79
Rot. Bonds8

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

3-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate (PubChem CID 155549050) has the molecular formula C21H19F2N3O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name3-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate
PubChem CID155549050
Molecular FormulaC21H19F2N3O2
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name3-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccc(F)c(F)c2)nn1
InChIInChI=1S/C21H19F2N3O2/c22-19-10-8-17(13-20(19)23)14-26-15-18(24-25-26)7-4-12-28-21(27)11-9-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,15H,4,7,12,14H2/b11-9+
InChIKeyCDLCPCOGTWIUIX-PKNBQFBNSA-N
XLogP3.79
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 3-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate (CID 155549050) is 3-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 3-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 3-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccc(F)c(F)c2)nn1.
What is the InChIKey of 3-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate?
The InChIKey is CDLCPCOGTWIUIX-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H19F2N3O2/c22-19-10-8-17(13-20(19)23)14-26-15-18(24-25-26)7-4-12-28-21(27)11-9-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,15H,4,7,12,14H2/b11-9+.
What are the key properties of 3-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate?
3-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate has a molecular weight of 383.40 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 155549050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).