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

C15H15BrN4O — CID 95930180

IUPAC6-bromo-2-(4-ethoxyphenyl)-4-methylbenzotriazol-5-amine
SMILESCCOc1ccc(-n2nc3cc(Br)c(N)c(C)c3n2)cc1
InChIInChI=1S/C15H15BrN4O/c1-3-21-11-6-4-10(5-7-11)20-18-13-8-12(16)14(17)9(2)15(13)19-20/h4-8H,3,17H2,1-2H3
InChIKeyDTGZENSFYUBPKN-UHFFFAOYSA-N
MW347.22 g/mol
LogP3.47
Rot. Bonds3

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

6-bromo-2-(4-ethoxyphenyl)-4-methylbenzotriazol-5-amine (PubChem CID 95930180) has the molecular formula C15H15BrN4O and a molecular weight of 347.22 g/mol. Its IUPAC name is 6-bromo-2-(4-ethoxyphenyl)-4-methylbenzotriazol-5-amine.

Molecular Properties

Compound Name6-bromo-2-(4-ethoxyphenyl)-4-methylbenzotriazol-5-amine
PubChem CID95930180
Molecular FormulaC15H15BrN4O
Molecular Weight347.22 g/mol
Exact Mass346.04
IUPAC Name6-bromo-2-(4-ethoxyphenyl)-4-methylbenzotriazol-5-amine
SMILESCCOc1ccc(-n2nc3cc(Br)c(N)c(C)c3n2)cc1
InChIInChI=1S/C15H15BrN4O/c1-3-21-11-6-4-10(5-7-11)20-18-13-8-12(16)14(17)9(2)15(13)19-20/h4-8H,3,17H2,1-2H3
InChIKeyDTGZENSFYUBPKN-UHFFFAOYSA-N
XLogP3.47
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.47
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)-4-methylbenzotriazol-5-amine?
The IUPAC name of 6-bromo-2-(4-ethoxyphenyl)-4-methylbenzotriazol-5-amine (CID 95930180) is 6-bromo-2-(4-ethoxyphenyl)-4-methylbenzotriazol-5-amine.
What is the SMILES notation for 6-bromo-2-(4-ethoxyphenyl)-4-methylbenzotriazol-5-amine?
The canonical SMILES for 6-bromo-2-(4-ethoxyphenyl)-4-methylbenzotriazol-5-amine is CCOc1ccc(-n2nc3cc(Br)c(N)c(C)c3n2)cc1.
What is the InChIKey of 6-bromo-2-(4-ethoxyphenyl)-4-methylbenzotriazol-5-amine?
The InChIKey is DTGZENSFYUBPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O/c1-3-21-11-6-4-10(5-7-11)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-ethoxyphenyl)-4-methylbenzotriazol-5-amine?
6-bromo-2-(4-ethoxyphenyl)-4-methylbenzotriazol-5-amine has a molecular weight of 347.22 g/mol, XLogP of 3.47, 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)-4-methylbenzotriazol-5-amine is sourced from PubChem (CID 95930180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).