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

C14H13BrN4O — CID 960523

IUPAC6-bromo-2-(4-ethoxyphenyl)benzotriazol-5-amine
SMILESCCOc1ccc(-n2nc3cc(N)c(Br)cc3n2)cc1
InChIInChI=1S/C14H13BrN4O/c1-2-20-10-5-3-9(4-6-10)19-17-13-7-11(15)12(16)8-14(13)18-19/h3-8H,2,16H2,1H3
InChIKeyLVHAJEYLJNEEOL-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.16
Rot. Bonds3

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

6-bromo-2-(4-ethoxyphenyl)benzotriazol-5-amine (PubChem CID 960523) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is 6-bromo-2-(4-ethoxyphenyl)benzotriazol-5-amine.

Molecular Properties

Compound Name6-bromo-2-(4-ethoxyphenyl)benzotriazol-5-amine
PubChem CID960523
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC Name6-bromo-2-(4-ethoxyphenyl)benzotriazol-5-amine
SMILESCCOc1ccc(-n2nc3cc(N)c(Br)cc3n2)cc1
InChIInChI=1S/C14H13BrN4O/c1-2-20-10-5-3-9(4-6-10)19-17-13-7-11(15)12(16)8-14(13)18-19/h3-8H,2,16H2,1H3
InChIKeyLVHAJEYLJNEEOL-UHFFFAOYSA-N
XLogP3.16
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.16
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-ethoxyphenyl)benzotriazol-5-amine?
The IUPAC name of 6-bromo-2-(4-ethoxyphenyl)benzotriazol-5-amine (CID 960523) is 6-bromo-2-(4-ethoxyphenyl)benzotriazol-5-amine.
What is the SMILES notation for 6-bromo-2-(4-ethoxyphenyl)benzotriazol-5-amine?
The canonical SMILES for 6-bromo-2-(4-ethoxyphenyl)benzotriazol-5-amine is CCOc1ccc(-n2nc3cc(N)c(Br)cc3n2)cc1.
What is the InChIKey of 6-bromo-2-(4-ethoxyphenyl)benzotriazol-5-amine?
The InChIKey is LVHAJEYLJNEEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c1-2-20-10-5-3-9(4-6-10)19-17-13-7-11(15)12(16)8-14(13)18-19/h3-8H,2,16H2,1H3.
What are the key properties of 6-bromo-2-(4-ethoxyphenyl)benzotriazol-5-amine?
6-bromo-2-(4-ethoxyphenyl)benzotriazol-5-amine has a molecular weight of 333.19 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-ethoxyphenyl)benzotriazol-5-amine is sourced from PubChem (CID 960523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).