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

C19H17Br2F2N3O2 — CID 170665350

IUPAC3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole
SMILESCOCCOCCn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F
InChIInChI=1S/C19H17Br2F2N3O2/c1-27-8-9-28-7-6-26-18(14-4-2-12(20)10-16(14)22)24-25-19(26)15-5-3-13(21)11-17(15)23/h2-5,10-11H,6-9H2,1H3
InChIKeyBMBKOKSSCOFMQM-UHFFFAOYSA-N
MW517.17 g/mol
LogP5.08
Rot. Bonds8

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

3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole (PubChem CID 170665350) has the molecular formula C19H17Br2F2N3O2 and a molecular weight of 517.17 g/mol. Its IUPAC name is 3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole
PubChem CID170665350
Molecular FormulaC19H17Br2F2N3O2
Molecular Weight517.17 g/mol
Exact Mass514.97
IUPAC Name3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole
SMILESCOCCOCCn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F
InChIInChI=1S/C19H17Br2F2N3O2/c1-27-8-9-28-7-6-26-18(14-4-2-12(20)10-16(14)22)24-25-19(26)15-5-3-13(21)11-17(15)23/h2-5,10-11H,6-9H2,1H3
InChIKeyBMBKOKSSCOFMQM-UHFFFAOYSA-N
XLogP5.08
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.17
LogP ≤ 55.08
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-methoxyethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole (CID 170665350) is 3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole is COCCOCCn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F.
What is the InChIKey of 3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole?
The InChIKey is BMBKOKSSCOFMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br2F2N3O2/c1-27-8-9-28-7-6-26-18(14-4-2-12(20)10-16(14)22)24-25-19(26)15-5-3-13(21)11-17(15)23/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole?
3,5-bis(4-bromo-2-fluorophenyl)-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole has a molecular weight of 517.17 g/mol, XLogP of 5.08, 8 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-methoxyethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 170665350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).