6-bromo-2-(4-methoxyphenyl)benzotriazol-5-amine

C13H11BrN4O — CID 891890

IUPAC6-bromo-2-(4-methoxyphenyl)benzotriazol-5-amine
SMILESCOc1ccc(-n2nc3cc(N)c(Br)cc3n2)cc1
InChIInChI=1S/C13H11BrN4O/c1-19-9-4-2-8(3-5-9)18-16-12-6-10(14)11(15)7-13(12)17-18/h2-7H,15H2,1H3
InChIKeyFXGREXBKJAPGSA-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.77
Rot. Bonds2

About 6-bromo-2-(4-methoxyphenyl)benzotriazol-5-amine

6-bromo-2-(4-methoxyphenyl)benzotriazol-5-amine (PubChem CID 891890) has the molecular formula C13H11BrN4O and a molecular weight of 319.16 g/mol. Its IUPAC name is 6-bromo-2-(4-methoxyphenyl)benzotriazol-5-amine.

Molecular Properties

Compound Name6-bromo-2-(4-methoxyphenyl)benzotriazol-5-amine
PubChem CID891890
Molecular FormulaC13H11BrN4O
Molecular Weight319.16 g/mol
Exact Mass318.01
IUPAC Name6-bromo-2-(4-methoxyphenyl)benzotriazol-5-amine
SMILESCOc1ccc(-n2nc3cc(N)c(Br)cc3n2)cc1
InChIInChI=1S/C13H11BrN4O/c1-19-9-4-2-8(3-5-9)18-16-12-6-10(14)11(15)7-13(12)17-18/h2-7H,15H2,1H3
InChIKeyFXGREXBKJAPGSA-UHFFFAOYSA-N
XLogP2.77
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)benzotriazol-5-amine?
The IUPAC name of 6-bromo-2-(4-methoxyphenyl)benzotriazol-5-amine (CID 891890) is 6-bromo-2-(4-methoxyphenyl)benzotriazol-5-amine.
What is the SMILES notation for 6-bromo-2-(4-methoxyphenyl)benzotriazol-5-amine?
The canonical SMILES for 6-bromo-2-(4-methoxyphenyl)benzotriazol-5-amine is COc1ccc(-n2nc3cc(N)c(Br)cc3n2)cc1.
What is the InChIKey of 6-bromo-2-(4-methoxyphenyl)benzotriazol-5-amine?
The InChIKey is FXGREXBKJAPGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O/c1-19-9-4-2-8(3-5-9)18-16-12-6-10(14)11(15)7-13(12)17-18/h2-7H,15H2,1H3.
What are the key properties of 6-bromo-2-(4-methoxyphenyl)benzotriazol-5-amine?
6-bromo-2-(4-methoxyphenyl)benzotriazol-5-amine has a molecular weight of 319.16 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-methoxyphenyl)benzotriazol-5-amine is sourced from PubChem (CID 891890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).