3,5-bis(4-bromophenyl)-4-phenyl-1,2,4-triazole

C20H13Br2N3 — CID 71721489

IUPAC3,5-bis(4-bromophenyl)-4-phenyl-1,2,4-triazole
SMILESBrc1ccc(-c2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H13Br2N3/c21-16-10-6-14(7-11-16)19-23-24-20(15-8-12-17(22)13-9-15)25(19)18-4-2-1-3-5-18/h1-13H
InChIKeyJXFRRTNQFRGVJQ-UHFFFAOYSA-N
MW455.15 g/mol
LogP6.13
Rot. Bonds3

About 3,5-bis(4-bromophenyl)-4-phenyl-1,2,4-triazole

3,5-bis(4-bromophenyl)-4-phenyl-1,2,4-triazole (PubChem CID 71721489) has the molecular formula C20H13Br2N3 and a molecular weight of 455.15 g/mol. Its IUPAC name is 3,5-bis(4-bromophenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(4-bromophenyl)-4-phenyl-1,2,4-triazole
PubChem CID71721489
Molecular FormulaC20H13Br2N3
Molecular Weight455.15 g/mol
Exact Mass452.95
IUPAC Name3,5-bis(4-bromophenyl)-4-phenyl-1,2,4-triazole
SMILESBrc1ccc(-c2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H13Br2N3/c21-16-10-6-14(7-11-16)19-23-24-20(15-8-12-17(22)13-9-15)25(19)18-4-2-1-3-5-18/h1-13H
InChIKeyJXFRRTNQFRGVJQ-UHFFFAOYSA-N
XLogP6.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.15
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-bromophenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3,5-bis(4-bromophenyl)-4-phenyl-1,2,4-triazole (CID 71721489) is 3,5-bis(4-bromophenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(4-bromophenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3,5-bis(4-bromophenyl)-4-phenyl-1,2,4-triazole is Brc1ccc(-c2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3,5-bis(4-bromophenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is JXFRRTNQFRGVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2N3/c21-16-10-6-14(7-11-16)19-23-24-20(15-8-12-17(22)13-9-15)25(19)18-4-2-1-3-5-18/h1-13H.
What are the key properties of 3,5-bis(4-bromophenyl)-4-phenyl-1,2,4-triazole?
3,5-bis(4-bromophenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 455.15 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-bromophenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 71721489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).