3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-ethoxyethoxy)ethyl]-1,2,4-triazole

C20H19Br2F2N3O2 — CID 170665428

IUPAC3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-ethoxyethoxy)ethyl]-1,2,4-triazole
SMILESCCOCCOCCn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F
InChIInChI=1S/C20H19Br2F2N3O2/c1-2-28-9-10-29-8-7-27-19(15-5-3-13(21)11-17(15)23)25-26-20(27)16-6-4-14(22)12-18(16)24/h3-6,11-12H,2,7-10H2,1H3
InChIKeyLWMIZKALOPIKJZ-UHFFFAOYSA-N
MW531.20 g/mol
LogP5.47
Rot. Bonds9

About 3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-ethoxyethoxy)ethyl]-1,2,4-triazole

3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-ethoxyethoxy)ethyl]-1,2,4-triazole (PubChem CID 170665428) has the molecular formula C20H19Br2F2N3O2 and a molecular weight of 531.20 g/mol. Its IUPAC name is 3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-ethoxyethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-ethoxyethoxy)ethyl]-1,2,4-triazole
PubChem CID170665428
Molecular FormulaC20H19Br2F2N3O2
Molecular Weight531.20 g/mol
Exact Mass528.98
IUPAC Name3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-ethoxyethoxy)ethyl]-1,2,4-triazole
SMILESCCOCCOCCn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F
InChIInChI=1S/C20H19Br2F2N3O2/c1-2-28-9-10-29-8-7-27-19(15-5-3-13(21)11-17(15)23)25-26-20(27)16-6-4-14(22)12-18(16)24/h3-6,11-12H,2,7-10H2,1H3
InChIKeyLWMIZKALOPIKJZ-UHFFFAOYSA-N
XLogP5.47
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.20
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-ethoxyethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-ethoxyethoxy)ethyl]-1,2,4-triazole (CID 170665428) is 3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-ethoxyethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-ethoxyethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-ethoxyethoxy)ethyl]-1,2,4-triazole is CCOCCOCCn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F.
What is the InChIKey of 3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-ethoxyethoxy)ethyl]-1,2,4-triazole?
The InChIKey is LWMIZKALOPIKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2F2N3O2/c1-2-28-9-10-29-8-7-27-19(15-5-3-13(21)11-17(15)23)25-26-20(27)16-6-4-14(22)12-18(16)24/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of 3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-ethoxyethoxy)ethyl]-1,2,4-triazole?
3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-ethoxyethoxy)ethyl]-1,2,4-triazole has a molecular weight of 531.20 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-ethoxyethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 170665428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).