4,5-bis(3-bromophenyl)-2-phenyltriazole

C20H13Br2N3 — CID 141418930

IUPAC4,5-bis(3-bromophenyl)-2-phenyltriazole
SMILESBrc1cccc(-c2nn(-c3ccccc3)nc2-c2cccc(Br)c2)c1
InChIInChI=1S/C20H13Br2N3/c21-16-8-4-6-14(12-16)19-20(15-7-5-9-17(22)13-15)24-25(23-19)18-10-2-1-3-11-18/h1-13H
InChIKeyZVHQIIRKSFFTAT-UHFFFAOYSA-N
MW455.15 g/mol
LogP6.13
Rot. Bonds3

About 4,5-bis(3-bromophenyl)-2-phenyltriazole

4,5-bis(3-bromophenyl)-2-phenyltriazole (PubChem CID 141418930) has the molecular formula C20H13Br2N3 and a molecular weight of 455.15 g/mol. Its IUPAC name is 4,5-bis(3-bromophenyl)-2-phenyltriazole.

Molecular Properties

Compound Name4,5-bis(3-bromophenyl)-2-phenyltriazole
PubChem CID141418930
Molecular FormulaC20H13Br2N3
Molecular Weight455.15 g/mol
Exact Mass452.95
IUPAC Name4,5-bis(3-bromophenyl)-2-phenyltriazole
SMILESBrc1cccc(-c2nn(-c3ccccc3)nc2-c2cccc(Br)c2)c1
InChIInChI=1S/C20H13Br2N3/c21-16-8-4-6-14(12-16)19-20(15-7-5-9-17(22)13-15)24-25(23-19)18-10-2-1-3-11-18/h1-13H
InChIKeyZVHQIIRKSFFTAT-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 4,5-bis(3-bromophenyl)-2-phenyltriazole?
The IUPAC name of 4,5-bis(3-bromophenyl)-2-phenyltriazole (CID 141418930) is 4,5-bis(3-bromophenyl)-2-phenyltriazole.
What is the SMILES notation for 4,5-bis(3-bromophenyl)-2-phenyltriazole?
The canonical SMILES for 4,5-bis(3-bromophenyl)-2-phenyltriazole is Brc1cccc(-c2nn(-c3ccccc3)nc2-c2cccc(Br)c2)c1.
What is the InChIKey of 4,5-bis(3-bromophenyl)-2-phenyltriazole?
The InChIKey is ZVHQIIRKSFFTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2N3/c21-16-8-4-6-14(12-16)19-20(15-7-5-9-17(22)13-15)24-25(23-19)18-10-2-1-3-11-18/h1-13H.
What are the key properties of 4,5-bis(3-bromophenyl)-2-phenyltriazole?
4,5-bis(3-bromophenyl)-2-phenyltriazole 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 4,5-bis(3-bromophenyl)-2-phenyltriazole is sourced from PubChem (CID 141418930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).