4-benzyl-3-(4-bromo-2-fluorophenyl)-5-(4-bromophenyl)-1,2,4-triazole

C21H14Br2FN3 — CID 170665272

IUPAC4-benzyl-3-(4-bromo-2-fluorophenyl)-5-(4-bromophenyl)-1,2,4-triazole
SMILESFc1cc(Br)ccc1-c1nnc(-c2ccc(Br)cc2)n1Cc1ccccc1
InChIInChI=1S/C21H14Br2FN3/c22-16-8-6-15(7-9-16)20-25-26-21(18-11-10-17(23)12-19(18)24)27(20)13-14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyDOKFUEAAJZOLGL-UHFFFAOYSA-N
MW487.17 g/mol
LogP6.32
Rot. Bonds4

About 4-benzyl-3-(4-bromo-2-fluorophenyl)-5-(4-bromophenyl)-1,2,4-triazole

4-benzyl-3-(4-bromo-2-fluorophenyl)-5-(4-bromophenyl)-1,2,4-triazole (PubChem CID 170665272) has the molecular formula C21H14Br2FN3 and a molecular weight of 487.17 g/mol. Its IUPAC name is 4-benzyl-3-(4-bromo-2-fluorophenyl)-5-(4-bromophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(4-bromo-2-fluorophenyl)-5-(4-bromophenyl)-1,2,4-triazole
PubChem CID170665272
Molecular FormulaC21H14Br2FN3
Molecular Weight487.17 g/mol
Exact Mass484.95
IUPAC Name4-benzyl-3-(4-bromo-2-fluorophenyl)-5-(4-bromophenyl)-1,2,4-triazole
SMILESFc1cc(Br)ccc1-c1nnc(-c2ccc(Br)cc2)n1Cc1ccccc1
InChIInChI=1S/C21H14Br2FN3/c22-16-8-6-15(7-9-16)20-25-26-21(18-11-10-17(23)12-19(18)24)27(20)13-14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyDOKFUEAAJZOLGL-UHFFFAOYSA-N
XLogP6.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.17
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(4-bromo-2-fluorophenyl)-5-(4-bromophenyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(4-bromo-2-fluorophenyl)-5-(4-bromophenyl)-1,2,4-triazole (CID 170665272) is 4-benzyl-3-(4-bromo-2-fluorophenyl)-5-(4-bromophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(4-bromo-2-fluorophenyl)-5-(4-bromophenyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(4-bromo-2-fluorophenyl)-5-(4-bromophenyl)-1,2,4-triazole is Fc1cc(Br)ccc1-c1nnc(-c2ccc(Br)cc2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(4-bromo-2-fluorophenyl)-5-(4-bromophenyl)-1,2,4-triazole?
The InChIKey is DOKFUEAAJZOLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Br2FN3/c22-16-8-6-15(7-9-16)20-25-26-21(18-11-10-17(23)12-19(18)24)27(20)13-14-4-2-1-3-5-14/h1-12H,13H2.
What are the key properties of 4-benzyl-3-(4-bromo-2-fluorophenyl)-5-(4-bromophenyl)-1,2,4-triazole?
4-benzyl-3-(4-bromo-2-fluorophenyl)-5-(4-bromophenyl)-1,2,4-triazole has a molecular weight of 487.17 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(4-bromo-2-fluorophenyl)-5-(4-bromophenyl)-1,2,4-triazole is sourced from PubChem (CID 170665272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).