(4-bromophenyl)-[1-(4-bromophenyl)triazol-4-yl]methanol

C15H11Br2N3O — CID 162640604

IUPAC(4-bromophenyl)-[1-(4-bromophenyl)triazol-4-yl]methanol
SMILESOC(c1ccc(Br)cc1)c1cn(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C15H11Br2N3O/c16-11-3-1-10(2-4-11)15(21)14-9-20(19-18-14)13-7-5-12(17)6-8-13/h1-9,15,21H
InChIKeyADBZXYOFJKVXLD-UHFFFAOYSA-N
MW409.08 g/mol
LogP3.87
Rot. Bonds3

About (4-bromophenyl)-[1-(4-bromophenyl)triazol-4-yl]methanol

(4-bromophenyl)-[1-(4-bromophenyl)triazol-4-yl]methanol (PubChem CID 162640604) has the molecular formula C15H11Br2N3O and a molecular weight of 409.08 g/mol. Its IUPAC name is (4-bromophenyl)-[1-(4-bromophenyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name(4-bromophenyl)-[1-(4-bromophenyl)triazol-4-yl]methanol
PubChem CID162640604
Molecular FormulaC15H11Br2N3O
Molecular Weight409.08 g/mol
Exact Mass406.93
IUPAC Name(4-bromophenyl)-[1-(4-bromophenyl)triazol-4-yl]methanol
SMILESOC(c1ccc(Br)cc1)c1cn(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C15H11Br2N3O/c16-11-3-1-10(2-4-11)15(21)14-9-20(19-18-14)13-7-5-12(17)6-8-13/h1-9,15,21H
InChIKeyADBZXYOFJKVXLD-UHFFFAOYSA-N
XLogP3.87
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.08
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[1-(4-bromophenyl)triazol-4-yl]methanol?
The IUPAC name of (4-bromophenyl)-[1-(4-bromophenyl)triazol-4-yl]methanol (CID 162640604) is (4-bromophenyl)-[1-(4-bromophenyl)triazol-4-yl]methanol.
What is the SMILES notation for (4-bromophenyl)-[1-(4-bromophenyl)triazol-4-yl]methanol?
The canonical SMILES for (4-bromophenyl)-[1-(4-bromophenyl)triazol-4-yl]methanol is OC(c1ccc(Br)cc1)c1cn(-c2ccc(Br)cc2)nn1.
What is the InChIKey of (4-bromophenyl)-[1-(4-bromophenyl)triazol-4-yl]methanol?
The InChIKey is ADBZXYOFJKVXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2N3O/c16-11-3-1-10(2-4-11)15(21)14-9-20(19-18-14)13-7-5-12(17)6-8-13/h1-9,15,21H.
What are the key properties of (4-bromophenyl)-[1-(4-bromophenyl)triazol-4-yl]methanol?
(4-bromophenyl)-[1-(4-bromophenyl)triazol-4-yl]methanol has a molecular weight of 409.08 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[1-(4-bromophenyl)triazol-4-yl]methanol is sourced from PubChem (CID 162640604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).