3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline

C13H9BrClN5 — CID 61377193

IUPAC3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline
SMILESNc1ccc(Cl)c(-c2nnnn2-c2ccc(Br)cc2)c1
InChIInChI=1S/C13H9BrClN5/c14-8-1-4-10(5-2-8)20-13(17-18-19-20)11-7-9(16)3-6-12(11)15/h1-7H,16H2
InChIKeyGKGPXORAHMKPLA-UHFFFAOYSA-N
MW350.61 g/mol
LogP3.33
Rot. Bonds2

About 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline

3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline (PubChem CID 61377193) has the molecular formula C13H9BrClN5 and a molecular weight of 350.61 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline
PubChem CID61377193
Molecular FormulaC13H9BrClN5
Molecular Weight350.61 g/mol
Exact Mass348.97
IUPAC Name3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline
SMILESNc1ccc(Cl)c(-c2nnnn2-c2ccc(Br)cc2)c1
InChIInChI=1S/C13H9BrClN5/c14-8-1-4-10(5-2-8)20-13(17-18-19-20)11-7-9(16)3-6-12(11)15/h1-7H,16H2
InChIKeyGKGPXORAHMKPLA-UHFFFAOYSA-N
XLogP3.33
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.61
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline 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 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline?
The IUPAC name of 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline (CID 61377193) is 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline.
What is the SMILES notation for 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline?
The canonical SMILES for 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline is Nc1ccc(Cl)c(-c2nnnn2-c2ccc(Br)cc2)c1.
What is the InChIKey of 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline?
The InChIKey is GKGPXORAHMKPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN5/c14-8-1-4-10(5-2-8)20-13(17-18-19-20)11-7-9(16)3-6-12(11)15/h1-7H,16H2.
What are the key properties of 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline?
3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline has a molecular weight of 350.61 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline is sourced from PubChem (CID 61377193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).