1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole

C13H9Br2N3 — CID 107085795

IUPAC1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole
SMILESBrCc1ccc(Br)cc1-n1nnc2ccccc21
InChIInChI=1S/C13H9Br2N3/c14-8-9-5-6-10(15)7-13(9)18-12-4-2-1-3-11(12)16-17-18/h1-7H,8H2
InChIKeyPJSDTJYPVDQZGZ-UHFFFAOYSA-N
MW367.04 g/mol
LogP4.08
Rot. Bonds2

About 1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole

1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole (PubChem CID 107085795) has the molecular formula C13H9Br2N3 and a molecular weight of 367.04 g/mol. Its IUPAC name is 1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole.

Molecular Properties

Compound Name1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole
PubChem CID107085795
Molecular FormulaC13H9Br2N3
Molecular Weight367.04 g/mol
Exact Mass364.92
IUPAC Name1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole
SMILESBrCc1ccc(Br)cc1-n1nnc2ccccc21
InChIInChI=1S/C13H9Br2N3/c14-8-9-5-6-10(15)7-13(9)18-12-4-2-1-3-11(12)16-17-18/h1-7H,8H2
InChIKeyPJSDTJYPVDQZGZ-UHFFFAOYSA-N
XLogP4.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.04
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(bromomethyl)-4-methylphenyl]benzotriazole
CID 114054750
2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide
CID 114892143
1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine
CID 82953722
1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole
CID 59246688
1-(5-bromo-1H-indazol-3-yl)benzotriazole
CID 45104177
4-(benzotriazol-1-yl)benzene-1,3-diol
CID 19816499
[2-(benzotriazol-1-yl)-5-methylphenyl]methanamine
CID 114016678
1-[4-(benzotriazol-1-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine
CID 81254005
1-[4-(chloromethyl)-3-pyridinyl]benzotriazole
CID 105067552
2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole
CID 64623509
(1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine
CID 29082017
3-(benzotriazol-1-yl)-5-bromobenzonitrile
CID 102817617

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole?
The IUPAC name of 1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole (CID 107085795) is 1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole.
What is the SMILES notation for 1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole?
The canonical SMILES for 1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole is BrCc1ccc(Br)cc1-n1nnc2ccccc21.
What is the InChIKey of 1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole?
The InChIKey is PJSDTJYPVDQZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2N3/c14-8-9-5-6-10(15)7-13(9)18-12-4-2-1-3-11(12)16-17-18/h1-7H,8H2.
What are the key properties of 1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole?
1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole has a molecular weight of 367.04 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole is sourced from PubChem (CID 107085795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).