4-bromo-2-(3-iodophenyl)-6-methoxybenzotriazol-5-amine

C13H10BrIN4O — CID 91684250

IUPAC4-bromo-2-(3-iodophenyl)-6-methoxybenzotriazol-5-amine
SMILESCOc1cc2nn(-c3cccc(I)c3)nc2c(Br)c1N
InChIInChI=1S/C13H10BrIN4O/c1-20-10-6-9-13(11(14)12(10)16)18-19(17-9)8-4-2-3-7(15)5-8/h2-6H,16H2,1H3
InChIKeyVBFKNCCOBYDQCD-UHFFFAOYSA-N
MW445.06 g/mol
LogP3.38
Rot. Bonds2

About 4-bromo-2-(3-iodophenyl)-6-methoxybenzotriazol-5-amine

4-bromo-2-(3-iodophenyl)-6-methoxybenzotriazol-5-amine (PubChem CID 91684250) has the molecular formula C13H10BrIN4O and a molecular weight of 445.06 g/mol. Its IUPAC name is 4-bromo-2-(3-iodophenyl)-6-methoxybenzotriazol-5-amine.

Molecular Properties

Compound Name4-bromo-2-(3-iodophenyl)-6-methoxybenzotriazol-5-amine
PubChem CID91684250
Molecular FormulaC13H10BrIN4O
Molecular Weight445.06 g/mol
Exact Mass443.91
IUPAC Name4-bromo-2-(3-iodophenyl)-6-methoxybenzotriazol-5-amine
SMILESCOc1cc2nn(-c3cccc(I)c3)nc2c(Br)c1N
InChIInChI=1S/C13H10BrIN4O/c1-20-10-6-9-13(11(14)12(10)16)18-19(17-9)8-4-2-3-7(15)5-8/h2-6H,16H2,1H3
InChIKeyVBFKNCCOBYDQCD-UHFFFAOYSA-N
XLogP3.38
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.06
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-2-(3-iodophenyl)-6-methoxybenzotriazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-iodophenyl)-6-methoxybenzotriazol-5-amine?
The IUPAC name of 4-bromo-2-(3-iodophenyl)-6-methoxybenzotriazol-5-amine (CID 91684250) is 4-bromo-2-(3-iodophenyl)-6-methoxybenzotriazol-5-amine.
What is the SMILES notation for 4-bromo-2-(3-iodophenyl)-6-methoxybenzotriazol-5-amine?
The canonical SMILES for 4-bromo-2-(3-iodophenyl)-6-methoxybenzotriazol-5-amine is COc1cc2nn(-c3cccc(I)c3)nc2c(Br)c1N.
What is the InChIKey of 4-bromo-2-(3-iodophenyl)-6-methoxybenzotriazol-5-amine?
The InChIKey is VBFKNCCOBYDQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrIN4O/c1-20-10-6-9-13(11(14)12(10)16)18-19(17-9)8-4-2-3-7(15)5-8/h2-6H,16H2,1H3.
What are the key properties of 4-bromo-2-(3-iodophenyl)-6-methoxybenzotriazol-5-amine?
4-bromo-2-(3-iodophenyl)-6-methoxybenzotriazol-5-amine has a molecular weight of 445.06 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-iodophenyl)-6-methoxybenzotriazol-5-amine is sourced from PubChem (CID 91684250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).