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

C14H12BrN5O — CID 82859286

IUPAC2-[1-(3-bromo-5-methoxyphenyl)tetrazol-5-yl]aniline
SMILESCOc1cc(Br)cc(-n2nnnc2-c2ccccc2N)c1
InChIInChI=1S/C14H12BrN5O/c1-21-11-7-9(15)6-10(8-11)20-14(17-18-19-20)12-4-2-3-5-13(12)16/h2-8H,16H2,1H3
InChIKeyHAQMAVQXMNXADP-UHFFFAOYSA-N
MW346.19 g/mol
LogP2.68
Rot. Bonds3

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

2-[1-(3-bromo-5-methoxyphenyl)tetrazol-5-yl]aniline (PubChem CID 82859286) has the molecular formula C14H12BrN5O and a molecular weight of 346.19 g/mol. Its IUPAC name is 2-[1-(3-bromo-5-methoxyphenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-[1-(3-bromo-5-methoxyphenyl)tetrazol-5-yl]aniline
PubChem CID82859286
Molecular FormulaC14H12BrN5O
Molecular Weight346.19 g/mol
Exact Mass345.02
IUPAC Name2-[1-(3-bromo-5-methoxyphenyl)tetrazol-5-yl]aniline
SMILESCOc1cc(Br)cc(-n2nnnc2-c2ccccc2N)c1
InChIInChI=1S/C14H12BrN5O/c1-21-11-7-9(15)6-10(8-11)20-14(17-18-19-20)12-4-2-3-5-13(12)16/h2-8H,16H2,1H3
InChIKeyHAQMAVQXMNXADP-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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Related Compounds

2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 61352223
2-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]aniline
CID 61352421
[1-(3-bromo-5-methoxyphenyl)tetrazol-5-yl]methanamine
CID 82859823
2-[1-(4-fluorophenyl)tetrazol-5-yl]aniline
CID 61353418
2-[1-(4-bromo-2-chlorophenyl)tetrazol-5-yl]aniline
CID 61353220
4-[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]-3-methylaniline
CID 107577734
2-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]aniline
CID 107806544
2-chloro-3-[1-(3,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 115936198
4-methoxy-2-[1-(1-methylpyrazol-4-yl)tetrazol-5-yl]aniline
CID 79779039
4-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline
CID 104784436
2-[1-(2-ethylphenyl)tetrazol-5-yl]aniline
CID 61353615
2-[1-(2,4,5-trichlorophenyl)tetrazol-5-yl]aniline
CID 61351820

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-5-methoxyphenyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-[1-(3-bromo-5-methoxyphenyl)tetrazol-5-yl]aniline (CID 82859286) is 2-[1-(3-bromo-5-methoxyphenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-[1-(3-bromo-5-methoxyphenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-[1-(3-bromo-5-methoxyphenyl)tetrazol-5-yl]aniline is COc1cc(Br)cc(-n2nnnc2-c2ccccc2N)c1.
What is the InChIKey of 2-[1-(3-bromo-5-methoxyphenyl)tetrazol-5-yl]aniline?
The InChIKey is HAQMAVQXMNXADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O/c1-21-11-7-9(15)6-10(8-11)20-14(17-18-19-20)12-4-2-3-5-13(12)16/h2-8H,16H2,1H3.
What are the key properties of 2-[1-(3-bromo-5-methoxyphenyl)tetrazol-5-yl]aniline?
2-[1-(3-bromo-5-methoxyphenyl)tetrazol-5-yl]aniline 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 2-[1-(3-bromo-5-methoxyphenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 82859286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).