4-bromo-1-(cyclohexylmethyl)benzotriazole

C13H16BrN3 — CID 146036859

IUPAC4-bromo-1-(cyclohexylmethyl)benzotriazole
SMILESBrc1cccc2c1nnn2CC1CCCCC1
InChIInChI=1S/C13H16BrN3/c14-11-7-4-8-12-13(11)15-16-17(12)9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2
InChIKeyUSXIYITXGHEERF-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.77
Rot. Bonds2

About 4-bromo-1-(cyclohexylmethyl)benzotriazole

4-bromo-1-(cyclohexylmethyl)benzotriazole (PubChem CID 146036859) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 4-bromo-1-(cyclohexylmethyl)benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclohexylmethyl)benzotriazole
PubChem CID146036859
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name4-bromo-1-(cyclohexylmethyl)benzotriazole
SMILESBrc1cccc2c1nnn2CC1CCCCC1
InChIInChI=1S/C13H16BrN3/c14-11-7-4-8-12-13(11)15-16-17(12)9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2
InChIKeyUSXIYITXGHEERF-UHFFFAOYSA-N
XLogP3.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.77
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
4-Bromo-1-isobutyl-1H-benzo[d][1,2,3]triazole
CID 146036860
4-Bromo-1-(cyclopentylmethyl)-1H-1,2,3-benzotriazole
CID 146036862
1-Benzyl-4-bromo-1H-benzo[d][1,2,3]triazole
CID 146036869
4-bromo-1-propyl-1H-1,2,3-benzotriazole
CID 155511507
4-Bromo-1-[(2-chloro-4-fluorophenyl)methyl]benzotriazole
CID 155519573
4-Bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole
CID 155519900

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclohexylmethyl)benzotriazole?
The IUPAC name of 4-bromo-1-(cyclohexylmethyl)benzotriazole (CID 146036859) is 4-bromo-1-(cyclohexylmethyl)benzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclohexylmethyl)benzotriazole?
The canonical SMILES for 4-bromo-1-(cyclohexylmethyl)benzotriazole is Brc1cccc2c1nnn2CC1CCCCC1.
What is the InChIKey of 4-bromo-1-(cyclohexylmethyl)benzotriazole?
The InChIKey is USXIYITXGHEERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c14-11-7-4-8-12-13(11)15-16-17(12)9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2.
What are the key properties of 4-bromo-1-(cyclohexylmethyl)benzotriazole?
4-bromo-1-(cyclohexylmethyl)benzotriazole has a molecular weight of 294.20 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(cyclohexylmethyl)benzotriazole is sourced from PubChem (CID 146036859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).