3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline

C13H9Br2N5 — CID 107602999

IUPAC3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline
SMILESNc1cccc(-c2nnnn2-c2c(Br)cccc2Br)c1
InChIInChI=1S/C13H9Br2N5/c14-10-5-2-6-11(15)12(10)20-13(17-18-19-20)8-3-1-4-9(16)7-8/h1-7H,16H2
InChIKeyAAQNCNWOZFUQTG-UHFFFAOYSA-N
MW395.06 g/mol
LogP3.44
Rot. Bonds2

About 3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline

3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline (PubChem CID 107602999) has the molecular formula C13H9Br2N5 and a molecular weight of 395.06 g/mol. Its IUPAC name is 3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline
PubChem CID107602999
Molecular FormulaC13H9Br2N5
Molecular Weight395.06 g/mol
Exact Mass392.92
IUPAC Name3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline
SMILESNc1cccc(-c2nnnn2-c2c(Br)cccc2Br)c1
InChIInChI=1S/C13H9Br2N5/c14-10-5-2-6-11(15)12(10)20-13(17-18-19-20)8-3-1-4-9(16)7-8/h1-7H,16H2
InChIKeyAAQNCNWOZFUQTG-UHFFFAOYSA-N
XLogP3.44
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.06
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(5-bromo-2,4-difluorophenyl)tetrazol-5-yl]aniline
CID 102854817
3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline
CID 107603049
3-[1-(5-bromo-2-methylphenyl)tetrazol-5-yl]aniline
CID 61354219
3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline
CID 61352616
3-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline
CID 107593848
3-[1-(3-methylphenyl)tetrazol-5-yl]aniline
CID 61352817
3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]aniline
CID 61351813
3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline
CID 61354212
2-chloro-6-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline
CID 107603020
3,5-bis(3-aminophenyl)-1,2,4-triazol-4-amine
CID 5302316
3-[1-[4-(diethylamino)phenyl]tetrazol-5-yl]aniline
CID 94971698
3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]aniline
CID 82228202

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline (CID 107602999) is 3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline is Nc1cccc(-c2nnnn2-c2c(Br)cccc2Br)c1.
What is the InChIKey of 3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline?
The InChIKey is AAQNCNWOZFUQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2N5/c14-10-5-2-6-11(15)12(10)20-13(17-18-19-20)8-3-1-4-9(16)7-8/h1-7H,16H2.
What are the key properties of 3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline?
3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline has a molecular weight of 395.06 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dibromophenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 107602999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).