3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline

C14H12BrN5 — CID 61352616

IUPAC3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline
SMILESCc1cc(Br)ccc1-n1nnnc1-c1cccc(N)c1
InChIInChI=1S/C14H12BrN5/c1-9-7-11(15)5-6-13(9)20-14(17-18-19-20)10-3-2-4-12(16)8-10/h2-8H,16H2,1H3
InChIKeyMWPBEPOJIZCBPX-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.98
Rot. Bonds2

About 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline

3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline (PubChem CID 61352616) has the molecular formula C14H12BrN5 and a molecular weight of 330.19 g/mol. Its IUPAC name is 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline
PubChem CID61352616
Molecular FormulaC14H12BrN5
Molecular Weight330.19 g/mol
Exact Mass329.03
IUPAC Name3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline
SMILESCc1cc(Br)ccc1-n1nnnc1-c1cccc(N)c1
InChIInChI=1S/C14H12BrN5/c1-9-7-11(15)5-6-13(9)20-14(17-18-19-20)10-3-2-4-12(16)8-10/h2-8H,16H2,1H3
InChIKeyMWPBEPOJIZCBPX-UHFFFAOYSA-N
XLogP2.98
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.98
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

1-(2-Methylphenyl)-5-phenyl-1H-tetrazole
CID 2054464
1,5-bis(3-methylphenyl)-1H-1,2,3,4-tetraazole
CID 1474273
5-(2-bromophenyl)-1-(4-methylphenyl)-1H-tetrazole
CID 829409
N-benzyl-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenamine
CID 2801852
Tetrazole, 5-(2-bromophenyl)-1-phenyl-
CID 555851
1-(2,4-Dibromophenyl)-5-phenyl-1,2,3,4-tetraazole
CID 1072176
(E)-N-benzyl-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenamine
CID 5713177
Diphenyltetrazolium bromide
CID 129642684
Diphenyltetrazole hydrobromide
CID 133064702
[5-(3-Bromobenzyl)-1-phenyl-1,2,4-triazol-3-yl]amine
CID 24178152
5-(2-Bromophenyl)-1-(4-fluorophenyl)tetrazole
CID 856025
1-(4-bromo-2-trifluoromethyl-phenyl)-5-methyl-1H-tetrazole
CID 18434358

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline (CID 61352616) is 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline is Cc1cc(Br)ccc1-n1nnnc1-c1cccc(N)c1.
What is the InChIKey of 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline?
The InChIKey is MWPBEPOJIZCBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5/c1-9-7-11(15)5-6-13(9)20-14(17-18-19-20)10-3-2-4-12(16)8-10/h2-8H,16H2,1H3.
What are the key properties of 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline?
3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline has a molecular weight of 330.19 g/mol, XLogP of 2.98, 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-2-methylphenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61352616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).