3-(benzotriazol-1-yl)-5-bromobenzonitrile

C13H7BrN4 — CID 102817617

IUPAC3-(benzotriazol-1-yl)-5-bromobenzonitrile
SMILESN#Cc1cc(Br)cc(-n2nnc3ccccc32)c1
InChIInChI=1S/C13H7BrN4/c14-10-5-9(8-15)6-11(7-10)18-13-4-2-1-3-12(13)16-17-18/h1-7H
InChIKeyHAUXVQAWHWSOES-UHFFFAOYSA-N
MW299.13 g/mol
LogP3.05
Rot. Bonds1

About 3-(benzotriazol-1-yl)-5-bromobenzonitrile

3-(benzotriazol-1-yl)-5-bromobenzonitrile (PubChem CID 102817617) has the molecular formula C13H7BrN4 and a molecular weight of 299.13 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-5-bromobenzonitrile.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-5-bromobenzonitrile
PubChem CID102817617
Molecular FormulaC13H7BrN4
Molecular Weight299.13 g/mol
Exact Mass297.99
IUPAC Name3-(benzotriazol-1-yl)-5-bromobenzonitrile
SMILESN#Cc1cc(Br)cc(-n2nnc3ccccc32)c1
InChIInChI=1S/C13H7BrN4/c14-10-5-9(8-15)6-11(7-10)18-13-4-2-1-3-12(13)16-17-18/h1-7H
InChIKeyHAUXVQAWHWSOES-UHFFFAOYSA-N
XLogP3.05
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-(benzotriazol-1-yl)benzonitrile
CID 113324056
1-[3-bromo-5-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]benzotriazole
CID 129145706
5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile
CID 63752853
4-(benzotriazol-1-yl)quinoline-3-carbonitrile
CID 43669171
1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole
CID 107085795
2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole
CID 64623509
1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole
CID 114072752
1-[4-(benzotriazol-1-yl)phenyl]-N-methylmethanimine
CID 134591552
1-(benzotriazol-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259127
benzotriazole-1-carbonitrile
CID 854385
3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 102815043
1-(4-isocyanatophenyl)benzotriazole
CID 169354613

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-5-bromobenzonitrile?
The IUPAC name of 3-(benzotriazol-1-yl)-5-bromobenzonitrile (CID 102817617) is 3-(benzotriazol-1-yl)-5-bromobenzonitrile.
What is the SMILES notation for 3-(benzotriazol-1-yl)-5-bromobenzonitrile?
The canonical SMILES for 3-(benzotriazol-1-yl)-5-bromobenzonitrile is N#Cc1cc(Br)cc(-n2nnc3ccccc32)c1.
What is the InChIKey of 3-(benzotriazol-1-yl)-5-bromobenzonitrile?
The InChIKey is HAUXVQAWHWSOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN4/c14-10-5-9(8-15)6-11(7-10)18-13-4-2-1-3-12(13)16-17-18/h1-7H.
What are the key properties of 3-(benzotriazol-1-yl)-5-bromobenzonitrile?
3-(benzotriazol-1-yl)-5-bromobenzonitrile has a molecular weight of 299.13 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-5-bromobenzonitrile is sourced from PubChem (CID 102817617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).