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

C22H18F2N6O2 — CID 134140003

IUPAC[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H18F2N6O2/c23-18-7-8-19(20(24)10-18)22(11-29-15-25-13-27-29,12-30-16-26-14-28-30)32-21(31)9-6-17-4-2-1-3-5-17/h1-10,13-16H,11-12H2/b9-6+
InChIKeyRLLNUXUFCDMKKT-RMKNXTFCSA-N
MW436.42 g/mol
LogP3.00
Rot. Bonds8

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

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 134140003) has the molecular formula C22H18F2N6O2 and a molecular weight of 436.42 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID134140003
Molecular FormulaC22H18F2N6O2
Molecular Weight436.42 g/mol
Exact Mass436.15
IUPAC Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H18F2N6O2/c23-18-7-8-19(20(24)10-18)22(11-29-15-25-13-27-29,12-30-16-26-14-28-30)32-21(31)9-6-17-4-2-1-3-5-17/h1-10,13-16H,11-12H2/b9-6+
InChIKeyRLLNUXUFCDMKKT-RMKNXTFCSA-N
XLogP3.00
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] (E)-3-phenylprop-2-enoate (CID 134140003) is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is RLLNUXUFCDMKKT-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H18F2N6O2/c23-18-7-8-19(20(24)10-18)22(11-29-15-25-13-27-29,12-30-16-26-14-28-30)32-21(31)9-6-17-4-2-1-3-5-17/h1-10,13-16H,11-12H2/b9-6+.
What are the key properties of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] (E)-3-phenylprop-2-enoate?
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 436.42 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 134140003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).