3,5-bis(4-bromo-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole

C17H13Br2F2N3O — CID 170665196

IUPAC3,5-bis(4-bromo-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F
InChIInChI=1S/C17H13Br2F2N3O/c1-25-7-6-24-16(12-4-2-10(18)8-14(12)20)22-23-17(24)13-5-3-11(19)9-15(13)21/h2-5,8-9H,6-7H2,1H3
InChIKeyBGYUFZUQLUGBSP-UHFFFAOYSA-N
MW473.12 g/mol
LogP5.06
Rot. Bonds5

About 3,5-bis(4-bromo-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole

3,5-bis(4-bromo-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 170665196) has the molecular formula C17H13Br2F2N3O and a molecular weight of 473.12 g/mol. Its IUPAC name is 3,5-bis(4-bromo-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(4-bromo-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID170665196
Molecular FormulaC17H13Br2F2N3O
Molecular Weight473.12 g/mol
Exact Mass470.94
IUPAC Name3,5-bis(4-bromo-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F
InChIInChI=1S/C17H13Br2F2N3O/c1-25-7-6-24-16(12-4-2-10(18)8-14(12)20)22-23-17(24)13-5-3-11(19)9-15(13)21/h2-5,8-9H,6-7H2,1H3
InChIKeyBGYUFZUQLUGBSP-UHFFFAOYSA-N
XLogP5.06
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.12
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-bromo-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3,5-bis(4-bromo-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole (CID 170665196) is 3,5-bis(4-bromo-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(4-bromo-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3,5-bis(4-bromo-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F.
What is the InChIKey of 3,5-bis(4-bromo-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is BGYUFZUQLUGBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2F2N3O/c1-25-7-6-24-16(12-4-2-10(18)8-14(12)20)22-23-17(24)13-5-3-11(19)9-15(13)21/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 3,5-bis(4-bromo-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
3,5-bis(4-bromo-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 473.12 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-bromo-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 170665196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).