6-bromo-2-phenylbenzotriazol-5-amine

C12H9BrN4 — CID 960524

IUPAC6-bromo-2-phenylbenzotriazol-5-amine
SMILESNc1cc2nn(-c3ccccc3)nc2cc1Br
InChIInChI=1S/C12H9BrN4/c13-9-6-11-12(7-10(9)14)16-17(15-11)8-4-2-1-3-5-8/h1-7H,14H2
InChIKeyFOWAZHPCJKFSNL-UHFFFAOYSA-N
MW289.14 g/mol
LogP2.77
Rot. Bonds1

About 6-bromo-2-phenylbenzotriazol-5-amine

6-bromo-2-phenylbenzotriazol-5-amine (PubChem CID 960524) has the molecular formula C12H9BrN4 and a molecular weight of 289.14 g/mol. Its IUPAC name is 6-bromo-2-phenylbenzotriazol-5-amine.

Molecular Properties

Compound Name6-bromo-2-phenylbenzotriazol-5-amine
PubChem CID960524
Molecular FormulaC12H9BrN4
Molecular Weight289.14 g/mol
Exact Mass288.00
IUPAC Name6-bromo-2-phenylbenzotriazol-5-amine
SMILESNc1cc2nn(-c3ccccc3)nc2cc1Br
InChIInChI=1S/C12H9BrN4/c13-9-6-11-12(7-10(9)14)16-17(15-11)8-4-2-1-3-5-8/h1-7H,14H2
InChIKeyFOWAZHPCJKFSNL-UHFFFAOYSA-N
XLogP2.77
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-phenylbenzotriazol-5-amine?
The IUPAC name of 6-bromo-2-phenylbenzotriazol-5-amine (CID 960524) is 6-bromo-2-phenylbenzotriazol-5-amine.
What is the SMILES notation for 6-bromo-2-phenylbenzotriazol-5-amine?
The canonical SMILES for 6-bromo-2-phenylbenzotriazol-5-amine is Nc1cc2nn(-c3ccccc3)nc2cc1Br.
What is the InChIKey of 6-bromo-2-phenylbenzotriazol-5-amine?
The InChIKey is FOWAZHPCJKFSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4/c13-9-6-11-12(7-10(9)14)16-17(15-11)8-4-2-1-3-5-8/h1-7H,14H2.
What are the key properties of 6-bromo-2-phenylbenzotriazol-5-amine?
6-bromo-2-phenylbenzotriazol-5-amine has a molecular weight of 289.14 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-phenylbenzotriazol-5-amine is sourced from PubChem (CID 960524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).