1-benzyl-4-bromobenzotriazole

C13H10BrN3 — CID 146036869

IUPAC1-benzyl-4-bromobenzotriazole
SMILESBrc1cccc2c1nnn2Cc1ccccc1
InChIInChI=1S/C13H10BrN3/c14-11-7-4-8-12-13(11)15-16-17(12)9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyRCMHEVMEZBTEFB-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.24
Rot. Bonds2

About 1-benzyl-4-bromobenzotriazole

1-benzyl-4-bromobenzotriazole (PubChem CID 146036869) has the molecular formula C13H10BrN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 1-benzyl-4-bromobenzotriazole.

Molecular Properties

Compound Name1-benzyl-4-bromobenzotriazole
PubChem CID146036869
Molecular FormulaC13H10BrN3
Molecular Weight288.15 g/mol
Exact Mass287.01
IUPAC Name1-benzyl-4-bromobenzotriazole
SMILESBrc1cccc2c1nnn2Cc1ccccc1
InChIInChI=1S/C13H10BrN3/c14-11-7-4-8-12-13(11)15-16-17(12)9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyRCMHEVMEZBTEFB-UHFFFAOYSA-N
XLogP3.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzyl-1H-benzotriazole
CID 521212
1-Phenethyl-1H-benzo[d][1,2,3]triazole
CID 733621
1-[(4-Fluorophenyl)methyl]benzotriazole
CID 733622
1-(3-Phenyl-2-propyn-1-yl)-1H-benzotriazole
CID 609250
4-bromo-1-(cyclopropylmethyl)-1H-1,2,3-benzotriazole
CID 146036861
4-bromo-1-methyl-1H-1,2,3-benzotriazole
CID 83821056
1-[(4-Phenylphenyl)methyl]benzotriazole
CID 7504549
4-Bromo-1-(cyclohexylmethyl)-1H-benzo[d][1,2,3]triazole
CID 146036859
4-Bromo-1-isobutyl-1H-benzo[d][1,2,3]triazole
CID 146036860
4-Bromo-1-(cyclopentylmethyl)-1H-1,2,3-benzotriazole
CID 146036862
4-bromo-1-propyl-1H-1,2,3-benzotriazole
CID 155511507
4-Bromo-1-[(2-chloro-4-fluorophenyl)methyl]benzotriazole
CID 155519573

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-bromobenzotriazole?
The IUPAC name of 1-benzyl-4-bromobenzotriazole (CID 146036869) is 1-benzyl-4-bromobenzotriazole.
What is the SMILES notation for 1-benzyl-4-bromobenzotriazole?
The canonical SMILES for 1-benzyl-4-bromobenzotriazole is Brc1cccc2c1nnn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-bromobenzotriazole?
The InChIKey is RCMHEVMEZBTEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3/c14-11-7-4-8-12-13(11)15-16-17(12)9-10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of 1-benzyl-4-bromobenzotriazole?
1-benzyl-4-bromobenzotriazole has a molecular weight of 288.15 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-bromobenzotriazole is sourced from PubChem (CID 146036869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).