3-bromo-5-(1-phenyltetrazol-5-yl)oxyaniline

C13H10BrN5O — CID 103589118

IUPAC3-bromo-5-(1-phenyltetrazol-5-yl)oxyaniline
SMILESNc1cc(Br)cc(Oc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C13H10BrN5O/c14-9-6-10(15)8-12(7-9)20-13-16-17-18-19(13)11-4-2-1-3-5-11/h1-8H,15H2
InChIKeyJSNTVUAKZDLFLC-UHFFFAOYSA-N
MW332.16 g/mol
LogP2.80
Rot. Bonds3

About 3-bromo-5-(1-phenyltetrazol-5-yl)oxyaniline

3-bromo-5-(1-phenyltetrazol-5-yl)oxyaniline (PubChem CID 103589118) has the molecular formula C13H10BrN5O and a molecular weight of 332.16 g/mol. Its IUPAC name is 3-bromo-5-(1-phenyltetrazol-5-yl)oxyaniline.

Molecular Properties

Compound Name3-bromo-5-(1-phenyltetrazol-5-yl)oxyaniline
PubChem CID103589118
Molecular FormulaC13H10BrN5O
Molecular Weight332.16 g/mol
Exact Mass331.01
IUPAC Name3-bromo-5-(1-phenyltetrazol-5-yl)oxyaniline
SMILESNc1cc(Br)cc(Oc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C13H10BrN5O/c14-9-6-10(15)8-12(7-9)20-13-16-17-18-19(13)11-4-2-1-3-5-11/h1-8H,15H2
InChIKeyJSNTVUAKZDLFLC-UHFFFAOYSA-N
XLogP2.80
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 52.80
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

5-(4-bromo-3,5-dimethylphenoxy)-1-phenyltetrazole
CID 107724421
5-(6-bromonaphthalen-2-yl)oxy-1-phenyltetrazole
CID 8565211
1-phenyl-5-(4-phenylphenoxy)tetrazole
CID 2477634
2-(1-phenyltetrazol-5-yl)oxyaniline
CID 1079791
5-(5-bromo-2-methylphenoxy)-1-phenyltetrazole
CID 107284493
5-(3-nitrophenoxy)-1-phenyltetrazole
CID 2833287
3-[(1-phenyltetrazol-5-yl)methoxy]aniline
CID 61035872
2-[1-(3-bromo-5-methoxyphenyl)tetrazol-5-yl]aniline
CID 82859286
2-[4-(1-phenyltetrazol-5-yl)oxyphenyl]-1,3,4-oxadiazole
CID 2526141
5-(2-azidophenoxy)-1-phenyltetrazole
CID 169324997
[4-chloro-2-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine
CID 114323919
1-phenyl-5-propan-2-yloxytetrazole
CID 1263322

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1-phenyltetrazol-5-yl)oxyaniline?
The IUPAC name of 3-bromo-5-(1-phenyltetrazol-5-yl)oxyaniline (CID 103589118) is 3-bromo-5-(1-phenyltetrazol-5-yl)oxyaniline.
What is the SMILES notation for 3-bromo-5-(1-phenyltetrazol-5-yl)oxyaniline?
The canonical SMILES for 3-bromo-5-(1-phenyltetrazol-5-yl)oxyaniline is Nc1cc(Br)cc(Oc2nnnn2-c2ccccc2)c1.
What is the InChIKey of 3-bromo-5-(1-phenyltetrazol-5-yl)oxyaniline?
The InChIKey is JSNTVUAKZDLFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5O/c14-9-6-10(15)8-12(7-9)20-13-16-17-18-19(13)11-4-2-1-3-5-11/h1-8H,15H2.
What are the key properties of 3-bromo-5-(1-phenyltetrazol-5-yl)oxyaniline?
3-bromo-5-(1-phenyltetrazol-5-yl)oxyaniline has a molecular weight of 332.16 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1-phenyltetrazol-5-yl)oxyaniline is sourced from PubChem (CID 103589118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).