1-benzyl-4-[(2-bromophenoxy)methyl]triazole

C16H14BrN3O — CID 132505108

IUPAC1-benzyl-4-[(2-bromophenoxy)methyl]triazole
SMILESBrc1ccccc1OCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H14BrN3O/c17-15-8-4-5-9-16(15)21-12-14-11-20(19-18-14)10-13-6-2-1-3-7-13/h1-9,11H,10,12H2
InChIKeyQUWWWHXCJBPICQ-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.67
Rot. Bonds5

About 1-benzyl-4-[(2-bromophenoxy)methyl]triazole

1-benzyl-4-[(2-bromophenoxy)methyl]triazole (PubChem CID 132505108) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 1-benzyl-4-[(2-bromophenoxy)methyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[(2-bromophenoxy)methyl]triazole
PubChem CID132505108
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name1-benzyl-4-[(2-bromophenoxy)methyl]triazole
SMILESBrc1ccccc1OCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H14BrN3O/c17-15-8-4-5-9-16(15)21-12-14-11-20(19-18-14)10-13-6-2-1-3-7-13/h1-9,11H,10,12H2
InChIKeyQUWWWHXCJBPICQ-UHFFFAOYSA-N
XLogP3.67
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole
CID 169095528
1,4-dibenzyltriazole
CID 56663361
4-[(1-benzyltriazol-4-yl)methoxy]-3-ethoxybenzaldehyde
CID 83525282
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
(1-benzyltriazol-4-yl)methyl benzoate
CID 16745949
2-[2-(1-benzyltriazol-4-yl)ethyl]pyridine
CID 112718307
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-phenylmethanone
CID 134818047
2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile
CID 135398345
2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile
CID 135398305
N-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-pyridinyl]benzamide
CID 155816547
1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole
CID 68554228

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2-bromophenoxy)methyl]triazole?
The IUPAC name of 1-benzyl-4-[(2-bromophenoxy)methyl]triazole (CID 132505108) is 1-benzyl-4-[(2-bromophenoxy)methyl]triazole.
What is the SMILES notation for 1-benzyl-4-[(2-bromophenoxy)methyl]triazole?
The canonical SMILES for 1-benzyl-4-[(2-bromophenoxy)methyl]triazole is Brc1ccccc1OCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-4-[(2-bromophenoxy)methyl]triazole?
The InChIKey is QUWWWHXCJBPICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c17-15-8-4-5-9-16(15)21-12-14-11-20(19-18-14)10-13-6-2-1-3-7-13/h1-9,11H,10,12H2.
What are the key properties of 1-benzyl-4-[(2-bromophenoxy)methyl]triazole?
1-benzyl-4-[(2-bromophenoxy)methyl]triazole has a molecular weight of 344.21 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2-bromophenoxy)methyl]triazole is sourced from PubChem (CID 132505108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).