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

C16H17BrN4O2 — CID 91684217

IUPAC4-bromo-6-methoxy-2-(4-propoxyphenyl)benzotriazol-5-amine
SMILESCCCOc1ccc(-n2nc3cc(OC)c(N)c(Br)c3n2)cc1
InChIInChI=1S/C16H17BrN4O2/c1-3-8-23-11-6-4-10(5-7-11)21-19-12-9-13(22-2)15(18)14(17)16(12)20-21/h4-7,9H,3,8,18H2,1-2H3
InChIKeyGQYOPHDTISADLF-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.56
Rot. Bonds5

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

4-bromo-6-methoxy-2-(4-propoxyphenyl)benzotriazol-5-amine (PubChem CID 91684217) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is 4-bromo-6-methoxy-2-(4-propoxyphenyl)benzotriazol-5-amine.

Molecular Properties

Compound Name4-bromo-6-methoxy-2-(4-propoxyphenyl)benzotriazol-5-amine
PubChem CID91684217
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC Name4-bromo-6-methoxy-2-(4-propoxyphenyl)benzotriazol-5-amine
SMILESCCCOc1ccc(-n2nc3cc(OC)c(N)c(Br)c3n2)cc1
InChIInChI=1S/C16H17BrN4O2/c1-3-8-23-11-6-4-10(5-7-11)21-19-12-9-13(22-2)15(18)14(17)16(12)20-21/h4-7,9H,3,8,18H2,1-2H3
InChIKeyGQYOPHDTISADLF-UHFFFAOYSA-N
XLogP3.56
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.56
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-methoxy-2-(4-propoxyphenyl)benzotriazol-5-amine?
The IUPAC name of 4-bromo-6-methoxy-2-(4-propoxyphenyl)benzotriazol-5-amine (CID 91684217) is 4-bromo-6-methoxy-2-(4-propoxyphenyl)benzotriazol-5-amine.
What is the SMILES notation for 4-bromo-6-methoxy-2-(4-propoxyphenyl)benzotriazol-5-amine?
The canonical SMILES for 4-bromo-6-methoxy-2-(4-propoxyphenyl)benzotriazol-5-amine is CCCOc1ccc(-n2nc3cc(OC)c(N)c(Br)c3n2)cc1.
What is the InChIKey of 4-bromo-6-methoxy-2-(4-propoxyphenyl)benzotriazol-5-amine?
The InChIKey is GQYOPHDTISADLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c1-3-8-23-11-6-4-10(5-7-11)21-19-12-9-13(22-2)15(18)14(17)16(12)20-21/h4-7,9H,3,8,18H2,1-2H3.
What are the key properties of 4-bromo-6-methoxy-2-(4-propoxyphenyl)benzotriazol-5-amine?
4-bromo-6-methoxy-2-(4-propoxyphenyl)benzotriazol-5-amine has a molecular weight of 377.24 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methoxy-2-(4-propoxyphenyl)benzotriazol-5-amine is sourced from PubChem (CID 91684217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).