[1-[(4-bromophenyl)methyl]triazol-4-yl]-diphenylmethanol

C22H18BrN3O — CID 139220300

IUPAC[1-[(4-bromophenyl)methyl]triazol-4-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)c1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C22H18BrN3O/c23-20-13-11-17(12-14-20)15-26-16-21(24-25-26)22(27,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,16,27H,15H2
InChIKeyWZOMECFQWZRPQE-UHFFFAOYSA-N
MW420.31 g/mol
LogP4.37
Rot. Bonds5

About [1-[(4-bromophenyl)methyl]triazol-4-yl]-diphenylmethanol

[1-[(4-bromophenyl)methyl]triazol-4-yl]-diphenylmethanol (PubChem CID 139220300) has the molecular formula C22H18BrN3O and a molecular weight of 420.31 g/mol. Its IUPAC name is [1-[(4-bromophenyl)methyl]triazol-4-yl]-diphenylmethanol.

Molecular Properties

Compound Name[1-[(4-bromophenyl)methyl]triazol-4-yl]-diphenylmethanol
PubChem CID139220300
Molecular FormulaC22H18BrN3O
Molecular Weight420.31 g/mol
Exact Mass419.06
IUPAC Name[1-[(4-bromophenyl)methyl]triazol-4-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)c1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C22H18BrN3O/c23-20-13-11-17(12-14-20)15-26-16-21(24-25-26)22(27,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,16,27H,15H2
InChIKeyWZOMECFQWZRPQE-UHFFFAOYSA-N
XLogP4.37
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromophenyl)methyl]triazol-4-yl]-diphenylmethanol?
The IUPAC name of [1-[(4-bromophenyl)methyl]triazol-4-yl]-diphenylmethanol (CID 139220300) is [1-[(4-bromophenyl)methyl]triazol-4-yl]-diphenylmethanol.
What is the SMILES notation for [1-[(4-bromophenyl)methyl]triazol-4-yl]-diphenylmethanol?
The canonical SMILES for [1-[(4-bromophenyl)methyl]triazol-4-yl]-diphenylmethanol is OC(c1ccccc1)(c1ccccc1)c1cn(Cc2ccc(Br)cc2)nn1.
What is the InChIKey of [1-[(4-bromophenyl)methyl]triazol-4-yl]-diphenylmethanol?
The InChIKey is WZOMECFQWZRPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O/c23-20-13-11-17(12-14-20)15-26-16-21(24-25-26)22(27,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,16,27H,15H2.
What are the key properties of [1-[(4-bromophenyl)methyl]triazol-4-yl]-diphenylmethanol?
[1-[(4-bromophenyl)methyl]triazol-4-yl]-diphenylmethanol has a molecular weight of 420.31 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromophenyl)methyl]triazol-4-yl]-diphenylmethanol is sourced from PubChem (CID 139220300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).