4-bromo-1-methylbenzotriazole

C7H6BrN3 — CID 83821056

IUPAC4-bromo-1-methylbenzotriazole
SMILESCn1nnc2c(Br)cccc21
InChIInChI=1S/C7H6BrN3/c1-11-6-4-2-3-5(8)7(6)9-10-11/h2-4H,1H3
InChIKeyRIFALXBGBJHMER-UHFFFAOYSA-N
MW212.05 g/mol
LogP1.73
Rot. Bonds

About 4-bromo-1-methylbenzotriazole

4-bromo-1-methylbenzotriazole (PubChem CID 83821056) has the molecular formula C7H6BrN3 and a molecular weight of 212.05 g/mol. Its IUPAC name is 4-bromo-1-methylbenzotriazole.

Molecular Properties

Compound Name4-bromo-1-methylbenzotriazole
PubChem CID83821056
Molecular FormulaC7H6BrN3
Molecular Weight212.05 g/mol
Exact Mass210.97
IUPAC Name4-bromo-1-methylbenzotriazole
SMILESCn1nnc2c(Br)cccc21
InChIInChI=1S/C7H6BrN3/c1-11-6-4-2-3-5(8)7(6)9-10-11/h2-4H,1H3
InChIKeyRIFALXBGBJHMER-UHFFFAOYSA-N
XLogP1.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methylbenzotriazole
CID 25902
1-Ethylbenzotriazole
CID 27939
4-bromo-1-(cyclopropylmethyl)-1H-1,2,3-benzotriazole
CID 146036861
7-bromo-1H-1,2,3-benzotriazole
CID 21707869
1-(Methoxymethyl)-1H-benzotriazole
CID 542390
1-(Chloromethyl)-1H-benzotriazole
CID 3328222
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
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-[(4-fluorophenyl)methyl]benzotriazole
CID 155534303

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methylbenzotriazole?
The IUPAC name of 4-bromo-1-methylbenzotriazole (CID 83821056) is 4-bromo-1-methylbenzotriazole.
What is the SMILES notation for 4-bromo-1-methylbenzotriazole?
The canonical SMILES for 4-bromo-1-methylbenzotriazole is Cn1nnc2c(Br)cccc21.
What is the InChIKey of 4-bromo-1-methylbenzotriazole?
The InChIKey is RIFALXBGBJHMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3/c1-11-6-4-2-3-5(8)7(6)9-10-11/h2-4H,1H3.
What are the key properties of 4-bromo-1-methylbenzotriazole?
4-bromo-1-methylbenzotriazole has a molecular weight of 212.05 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methylbenzotriazole is sourced from PubChem (CID 83821056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).