2-chloro-4-[1-(2,4-dibromophenyl)tetrazol-5-yl]aniline

C13H8Br2ClN5 — CID 82780083

IUPAC2-chloro-4-[1-(2,4-dibromophenyl)tetrazol-5-yl]aniline
SMILESNc1ccc(-c2nnnn2-c2ccc(Br)cc2Br)cc1Cl
InChIInChI=1S/C13H8Br2ClN5/c14-8-2-4-12(9(15)6-8)21-13(18-19-20-21)7-1-3-11(17)10(16)5-7/h1-6H,17H2
InChIKeyWSJPUWSPRUZHSC-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.09
Rot. Bonds2

About 2-chloro-4-[1-(2,4-dibromophenyl)tetrazol-5-yl]aniline

2-chloro-4-[1-(2,4-dibromophenyl)tetrazol-5-yl]aniline (PubChem CID 82780083) has the molecular formula C13H8Br2ClN5 and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-chloro-4-[1-(2,4-dibromophenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-4-[1-(2,4-dibromophenyl)tetrazol-5-yl]aniline
PubChem CID82780083
Molecular FormulaC13H8Br2ClN5
Molecular Weight429.50 g/mol
Exact Mass426.88
IUPAC Name2-chloro-4-[1-(2,4-dibromophenyl)tetrazol-5-yl]aniline
SMILESNc1ccc(-c2nnnn2-c2ccc(Br)cc2Br)cc1Cl
InChIInChI=1S/C13H8Br2ClN5/c14-8-2-4-12(9(15)6-8)21-13(18-19-20-21)7-1-3-11(17)10(16)5-7/h1-6H,17H2
InChIKeyWSJPUWSPRUZHSC-UHFFFAOYSA-N
XLogP4.09
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(2,4-dibromophenyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-chloro-4-[1-(2,4-dibromophenyl)tetrazol-5-yl]aniline (CID 82780083) is 2-chloro-4-[1-(2,4-dibromophenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-4-[1-(2,4-dibromophenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-chloro-4-[1-(2,4-dibromophenyl)tetrazol-5-yl]aniline is Nc1ccc(-c2nnnn2-c2ccc(Br)cc2Br)cc1Cl.
What is the InChIKey of 2-chloro-4-[1-(2,4-dibromophenyl)tetrazol-5-yl]aniline?
The InChIKey is WSJPUWSPRUZHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2ClN5/c14-8-2-4-12(9(15)6-8)21-13(18-19-20-21)7-1-3-11(17)10(16)5-7/h1-6H,17H2.
What are the key properties of 2-chloro-4-[1-(2,4-dibromophenyl)tetrazol-5-yl]aniline?
2-chloro-4-[1-(2,4-dibromophenyl)tetrazol-5-yl]aniline has a molecular weight of 429.50 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(2,4-dibromophenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 82780083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).