6-bromo-2-(4-ethylphenyl)-4-methylbenzotriazol-5-amine

C15H15BrN4 — CID 95930178

IUPAC6-bromo-2-(4-ethylphenyl)-4-methylbenzotriazol-5-amine
SMILESCCc1ccc(-n2nc3cc(Br)c(N)c(C)c3n2)cc1
InChIInChI=1S/C15H15BrN4/c1-3-10-4-6-11(7-5-10)20-18-13-8-12(16)14(17)9(2)15(13)19-20/h4-8H,3,17H2,1-2H3
InChIKeyZMXPPONITSFTRS-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.64
Rot. Bonds2

About 6-bromo-2-(4-ethylphenyl)-4-methylbenzotriazol-5-amine

6-bromo-2-(4-ethylphenyl)-4-methylbenzotriazol-5-amine (PubChem CID 95930178) has the molecular formula C15H15BrN4 and a molecular weight of 331.22 g/mol. Its IUPAC name is 6-bromo-2-(4-ethylphenyl)-4-methylbenzotriazol-5-amine.

Molecular Properties

Compound Name6-bromo-2-(4-ethylphenyl)-4-methylbenzotriazol-5-amine
PubChem CID95930178
Molecular FormulaC15H15BrN4
Molecular Weight331.22 g/mol
Exact Mass330.05
IUPAC Name6-bromo-2-(4-ethylphenyl)-4-methylbenzotriazol-5-amine
SMILESCCc1ccc(-n2nc3cc(Br)c(N)c(C)c3n2)cc1
InChIInChI=1S/C15H15BrN4/c1-3-10-4-6-11(7-5-10)20-18-13-8-12(16)14(17)9(2)15(13)19-20/h4-8H,3,17H2,1-2H3
InChIKeyZMXPPONITSFTRS-UHFFFAOYSA-N
XLogP3.64
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.64
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-(4-ethylphenyl)-4-methylbenzotriazol-5-amine?
The IUPAC name of 6-bromo-2-(4-ethylphenyl)-4-methylbenzotriazol-5-amine (CID 95930178) is 6-bromo-2-(4-ethylphenyl)-4-methylbenzotriazol-5-amine.
What is the SMILES notation for 6-bromo-2-(4-ethylphenyl)-4-methylbenzotriazol-5-amine?
The canonical SMILES for 6-bromo-2-(4-ethylphenyl)-4-methylbenzotriazol-5-amine is CCc1ccc(-n2nc3cc(Br)c(N)c(C)c3n2)cc1.
What is the InChIKey of 6-bromo-2-(4-ethylphenyl)-4-methylbenzotriazol-5-amine?
The InChIKey is ZMXPPONITSFTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4/c1-3-10-4-6-11(7-5-10)20-18-13-8-12(16)14(17)9(2)15(13)19-20/h4-8H,3,17H2,1-2H3.
What are the key properties of 6-bromo-2-(4-ethylphenyl)-4-methylbenzotriazol-5-amine?
6-bromo-2-(4-ethylphenyl)-4-methylbenzotriazol-5-amine has a molecular weight of 331.22 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-ethylphenyl)-4-methylbenzotriazol-5-amine is sourced from PubChem (CID 95930178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).