4-bromo-6-ethoxy-2-(4-propoxyphenyl)benzotriazol-5-amine

C17H19BrN4O2 — CID 91684218

IUPAC4-bromo-6-ethoxy-2-(4-propoxyphenyl)benzotriazol-5-amine
SMILESCCCOc1ccc(-n2nc3cc(OCC)c(N)c(Br)c3n2)cc1
InChIInChI=1S/C17H19BrN4O2/c1-3-9-24-12-7-5-11(6-8-12)22-20-13-10-14(23-4-2)16(19)15(18)17(13)21-22/h5-8,10H,3-4,9,19H2,1-2H3
InChIKeyVFDSLLKHYBMWQL-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.95
Rot. Bonds6

About 4-bromo-6-ethoxy-2-(4-propoxyphenyl)benzotriazol-5-amine

4-bromo-6-ethoxy-2-(4-propoxyphenyl)benzotriazol-5-amine (PubChem CID 91684218) has the molecular formula C17H19BrN4O2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 4-bromo-6-ethoxy-2-(4-propoxyphenyl)benzotriazol-5-amine.

Molecular Properties

Compound Name4-bromo-6-ethoxy-2-(4-propoxyphenyl)benzotriazol-5-amine
PubChem CID91684218
Molecular FormulaC17H19BrN4O2
Molecular Weight391.27 g/mol
Exact Mass390.07
IUPAC Name4-bromo-6-ethoxy-2-(4-propoxyphenyl)benzotriazol-5-amine
SMILESCCCOc1ccc(-n2nc3cc(OCC)c(N)c(Br)c3n2)cc1
InChIInChI=1S/C17H19BrN4O2/c1-3-9-24-12-7-5-11(6-8-12)22-20-13-10-14(23-4-2)16(19)15(18)17(13)21-22/h5-8,10H,3-4,9,19H2,1-2H3
InChIKeyVFDSLLKHYBMWQL-UHFFFAOYSA-N
XLogP3.95
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-ethoxy-2-(4-propoxyphenyl)benzotriazol-5-amine?
The IUPAC name of 4-bromo-6-ethoxy-2-(4-propoxyphenyl)benzotriazol-5-amine (CID 91684218) is 4-bromo-6-ethoxy-2-(4-propoxyphenyl)benzotriazol-5-amine.
What is the SMILES notation for 4-bromo-6-ethoxy-2-(4-propoxyphenyl)benzotriazol-5-amine?
The canonical SMILES for 4-bromo-6-ethoxy-2-(4-propoxyphenyl)benzotriazol-5-amine is CCCOc1ccc(-n2nc3cc(OCC)c(N)c(Br)c3n2)cc1.
What is the InChIKey of 4-bromo-6-ethoxy-2-(4-propoxyphenyl)benzotriazol-5-amine?
The InChIKey is VFDSLLKHYBMWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O2/c1-3-9-24-12-7-5-11(6-8-12)22-20-13-10-14(23-4-2)16(19)15(18)17(13)21-22/h5-8,10H,3-4,9,19H2,1-2H3.
What are the key properties of 4-bromo-6-ethoxy-2-(4-propoxyphenyl)benzotriazol-5-amine?
4-bromo-6-ethoxy-2-(4-propoxyphenyl)benzotriazol-5-amine has a molecular weight of 391.27 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-ethoxy-2-(4-propoxyphenyl)benzotriazol-5-amine is sourced from PubChem (CID 91684218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).