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

C13H8BrCl2N5 — CID 107616336

IUPAC3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-chloroaniline
SMILESNc1cc(Cl)cc(-c2nnnn2-c2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C13H8BrCl2N5/c14-11-2-1-10(6-12(11)16)21-13(18-19-20-21)7-3-8(15)5-9(17)4-7/h1-6H,17H2
InChIKeyOHHNHLLMZVFGRT-UHFFFAOYSA-N
MW385.05 g/mol
LogP3.98
Rot. Bonds2

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

3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-chloroaniline (PubChem CID 107616336) has the molecular formula C13H8BrCl2N5 and a molecular weight of 385.05 g/mol. Its IUPAC name is 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-chloroaniline.

Molecular Properties

Compound Name3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-chloroaniline
PubChem CID107616336
Molecular FormulaC13H8BrCl2N5
Molecular Weight385.05 g/mol
Exact Mass382.93
IUPAC Name3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-chloroaniline
SMILESNc1cc(Cl)cc(-c2nnnn2-c2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C13H8BrCl2N5/c14-11-2-1-10(6-12(11)16)21-13(18-19-20-21)7-3-8(15)5-9(17)4-7/h1-6H,17H2
InChIKeyOHHNHLLMZVFGRT-UHFFFAOYSA-N
XLogP3.98
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.05
LogP ≤ 53.98
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-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-fluoroaniline
CID 107616322
1-(4-bromo-3-chlorophenyl)-5-phenyltetrazole
CID 107613014
4-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-3-chloroaniline
CID 107616302
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline
CID 107616316
2-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-chloroaniline
CID 107616313
3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-methylaniline
CID 104781330
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-2-methylaniline
CID 107616314
5-[1-(2,4-dichlorophenyl)tetrazol-5-yl]benzene-1,3-diamine
CID 61353056
5-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]-2-methylaniline
CID 61377778
2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-4-chloroaniline
CID 65436622
4-bromo-3-[1-(3-chloro-5-fluorophenyl)tetrazol-5-yl]aniline
CID 107370345
4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline
CID 104781327

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-chloroaniline?
The IUPAC name of 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-chloroaniline (CID 107616336) is 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-chloroaniline.
What is the SMILES notation for 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-chloroaniline?
The canonical SMILES for 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-chloroaniline is Nc1cc(Cl)cc(-c2nnnn2-c2ccc(Br)c(Cl)c2)c1.
What is the InChIKey of 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-chloroaniline?
The InChIKey is OHHNHLLMZVFGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2N5/c14-11-2-1-10(6-12(11)16)21-13(18-19-20-21)7-3-8(15)5-9(17)4-7/h1-6H,17H2.
What are the key properties of 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-chloroaniline?
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-chloroaniline has a molecular weight of 385.05 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-chloroaniline is sourced from PubChem (CID 107616336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).