4-bromo-1-methyl-3a,4-dihydrobenzotriazole

C7H8BrN3 — CID 134239417

IUPAC4-bromo-1-methyl-3a,4-dihydrobenzotriazole
SMILESCN1N=NC2C1=CC=CC2Br
InChIInChI=1S/C7H8BrN3/c1-11-6-4-2-3-5(8)7(6)9-10-11/h2-5,7H,1H3
InChIKeyDQSFBZLFZOQCCU-UHFFFAOYSA-N
MW214.07 g/mol
LogP1.88
Rot. Bonds

About 4-bromo-1-methyl-3a,4-dihydrobenzotriazole

4-bromo-1-methyl-3a,4-dihydrobenzotriazole (PubChem CID 134239417) has the molecular formula C7H8BrN3 and a molecular weight of 214.07 g/mol. Its IUPAC name is 4-bromo-1-methyl-3a,4-dihydrobenzotriazole.

Molecular Properties

Compound Name4-bromo-1-methyl-3a,4-dihydrobenzotriazole
PubChem CID134239417
Molecular FormulaC7H8BrN3
Molecular Weight214.07 g/mol
Exact Mass212.99
IUPAC Name4-bromo-1-methyl-3a,4-dihydrobenzotriazole
SMILESCN1N=NC2C1=CC=CC2Br
InChIInChI=1S/C7H8BrN3/c1-11-6-4-2-3-5(8)7(6)9-10-11/h2-5,7H,1H3
InChIKeyDQSFBZLFZOQCCU-UHFFFAOYSA-N
XLogP1.88
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.07
LogP ≤ 51.88
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

4-Fluoro-1-methyl-3a,4-dihydrobenzotriazole
CID 138535173
6-Bromo-1-methyl-3a,7a-dihydro-1H-benzo[d][1,2,3]triazole
CID 91758824

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-3a,4-dihydrobenzotriazole?
The IUPAC name of 4-bromo-1-methyl-3a,4-dihydrobenzotriazole (CID 134239417) is 4-bromo-1-methyl-3a,4-dihydrobenzotriazole.
What is the SMILES notation for 4-bromo-1-methyl-3a,4-dihydrobenzotriazole?
The canonical SMILES for 4-bromo-1-methyl-3a,4-dihydrobenzotriazole is CN1N=NC2C1=CC=CC2Br.
What is the InChIKey of 4-bromo-1-methyl-3a,4-dihydrobenzotriazole?
The InChIKey is DQSFBZLFZOQCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3/c1-11-6-4-2-3-5(8)7(6)9-10-11/h2-5,7H,1H3.
What are the key properties of 4-bromo-1-methyl-3a,4-dihydrobenzotriazole?
4-bromo-1-methyl-3a,4-dihydrobenzotriazole has a molecular weight of 214.07 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-3a,4-dihydrobenzotriazole is sourced from PubChem (CID 134239417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).