4-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline

C14H12BrN5O — CID 104784436

IUPAC4-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline
SMILESCOc1cc(-c2nnnn2-c2cccc(Br)c2)ccc1N
InChIInChI=1S/C14H12BrN5O/c1-21-13-7-9(5-6-12(13)16)14-17-18-19-20(14)11-4-2-3-10(15)8-11/h2-8H,16H2,1H3
InChIKeyHLVBVQKOARFBEW-UHFFFAOYSA-N
MW346.19 g/mol
LogP2.68
Rot. Bonds3

About 4-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline

4-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline (PubChem CID 104784436) has the molecular formula C14H12BrN5O and a molecular weight of 346.19 g/mol. Its IUPAC name is 4-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline.

Molecular Properties

Compound Name4-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline
PubChem CID104784436
Molecular FormulaC14H12BrN5O
Molecular Weight346.19 g/mol
Exact Mass345.02
IUPAC Name4-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline
SMILESCOc1cc(-c2nnnn2-c2cccc(Br)c2)ccc1N
InChIInChI=1S/C14H12BrN5O/c1-21-13-7-9(5-6-12(13)16)14-17-18-19-20(14)11-4-2-3-10(15)8-11/h2-8H,16H2,1H3
InChIKeyHLVBVQKOARFBEW-UHFFFAOYSA-N
XLogP2.68
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 52.68
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-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline?
The IUPAC name of 4-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline (CID 104784436) is 4-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline.
What is the SMILES notation for 4-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline?
The canonical SMILES for 4-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline is COc1cc(-c2nnnn2-c2cccc(Br)c2)ccc1N.
What is the InChIKey of 4-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline?
The InChIKey is HLVBVQKOARFBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O/c1-21-13-7-9(5-6-12(13)16)14-17-18-19-20(14)11-4-2-3-10(15)8-11/h2-8H,16H2,1H3.
What are the key properties of 4-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline?
4-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline has a molecular weight of 346.19 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline is sourced from PubChem (CID 104784436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).