[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopentanoate

C18H19BrF2N6O2 — CID 11442753

IUPAC[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopentanoate
SMILESCCCC(Br)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H19BrF2N6O2/c1-2-3-15(19)17(28)29-18(7-26-11-22-9-24-26,8-27-12-23-10-25-27)14-5-4-13(20)6-16(14)21/h4-6,9-12,15H,2-3,7-8H2,1H3
InChIKeyTXJKFGQBHALJIU-UHFFFAOYSA-N
MW469.29 g/mol
LogP2.85
Rot. Bonds9

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

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopentanoate (PubChem CID 11442753) has the molecular formula C18H19BrF2N6O2 and a molecular weight of 469.29 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopentanoate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopentanoate
PubChem CID11442753
Molecular FormulaC18H19BrF2N6O2
Molecular Weight469.29 g/mol
Exact Mass468.07
IUPAC Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopentanoate
SMILESCCCC(Br)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H19BrF2N6O2/c1-2-3-15(19)17(28)29-18(7-26-11-22-9-24-26,8-27-12-23-10-25-27)14-5-4-13(20)6-16(14)21/h4-6,9-12,15H,2-3,7-8H2,1H3
InChIKeyTXJKFGQBHALJIU-UHFFFAOYSA-N
XLogP2.85
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopentanoate 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 [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopentanoate?
The IUPAC name of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopentanoate (CID 11442753) is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopentanoate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopentanoate?
The canonical SMILES for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopentanoate is CCCC(Br)C(=O)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] 2-bromopentanoate?
The InChIKey is TXJKFGQBHALJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF2N6O2/c1-2-3-15(19)17(28)29-18(7-26-11-22-9-24-26,8-27-12-23-10-25-27)14-5-4-13(20)6-16(14)21/h4-6,9-12,15H,2-3,7-8H2,1H3.
What are the key properties of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopentanoate?
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopentanoate has a molecular weight of 469.29 g/mol, XLogP of 2.85, 9 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] 2-bromopentanoate is sourced from PubChem (CID 11442753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).