3-(1,2,4-benzotriazin-3-yloxy)-2-bromoaniline

C13H9BrN4O — CID 103204593

IUPAC3-(1,2,4-benzotriazin-3-yloxy)-2-bromoaniline
SMILESNc1cccc(Oc2nnc3ccccc3n2)c1Br
InChIInChI=1S/C13H9BrN4O/c14-12-8(15)4-3-7-11(12)19-13-16-9-5-1-2-6-10(9)17-18-13/h1-7H,15H2
InChIKeySJIUOERTTOVAOS-UHFFFAOYSA-N
MW317.15 g/mol
LogP3.16
Rot. Bonds2

About 3-(1,2,4-benzotriazin-3-yloxy)-2-bromoaniline

3-(1,2,4-benzotriazin-3-yloxy)-2-bromoaniline (PubChem CID 103204593) has the molecular formula C13H9BrN4O and a molecular weight of 317.15 g/mol. Its IUPAC name is 3-(1,2,4-benzotriazin-3-yloxy)-2-bromoaniline.

Molecular Properties

Compound Name3-(1,2,4-benzotriazin-3-yloxy)-2-bromoaniline
PubChem CID103204593
Molecular FormulaC13H9BrN4O
Molecular Weight317.15 g/mol
Exact Mass316.00
IUPAC Name3-(1,2,4-benzotriazin-3-yloxy)-2-bromoaniline
SMILESNc1cccc(Oc2nnc3ccccc3n2)c1Br
InChIInChI=1S/C13H9BrN4O/c14-12-8(15)4-3-7-11(12)19-13-16-9-5-1-2-6-10(9)17-18-13/h1-7H,15H2
InChIKeySJIUOERTTOVAOS-UHFFFAOYSA-N
XLogP3.16
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 53.16
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

4-(1,2,4-benzotriazin-3-yloxy)-2-methylaniline
CID 103204561
1-[2-(1,2,4-benzotriazin-3-yloxy)phenyl]-N-methylmethanamine
CID 106485346
1-[5-amino-2-(1,2,4-benzotriazin-3-yloxy)phenyl]ethanone
CID 103204594
2-[2-(1,2,4-benzotriazin-3-yloxy)ethyl]aniline
CID 103204598
2-(1,2,4-benzotriazin-3-yloxy)-5-chlorobenzoic acid
CID 103204904
3-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-2-methylaniline
CID 105362894
[4-(1,2,4-benzotriazin-3-yloxy)-3-methoxyphenyl]methanol
CID 107743997
3-(azetidin-3-yloxy)-1,2,4-benzotriazine
CID 103204985
4-(3-amino-2-bromophenoxy)-5-iodo-1H-pyrimidin-6-one
CID 114578870
3-(1,2,4-benzotriazin-3-yloxy)-5-methylphenol
CID 107680810
[2-(1,2,4-benzotriazin-3-yloxymethyl)cyclopentyl]methanamine
CID 103204995
4-bromo-3-quinazolin-2-yloxyaniline
CID 103011850

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-benzotriazin-3-yloxy)-2-bromoaniline?
The IUPAC name of 3-(1,2,4-benzotriazin-3-yloxy)-2-bromoaniline (CID 103204593) is 3-(1,2,4-benzotriazin-3-yloxy)-2-bromoaniline.
What is the SMILES notation for 3-(1,2,4-benzotriazin-3-yloxy)-2-bromoaniline?
The canonical SMILES for 3-(1,2,4-benzotriazin-3-yloxy)-2-bromoaniline is Nc1cccc(Oc2nnc3ccccc3n2)c1Br.
What is the InChIKey of 3-(1,2,4-benzotriazin-3-yloxy)-2-bromoaniline?
The InChIKey is SJIUOERTTOVAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O/c14-12-8(15)4-3-7-11(12)19-13-16-9-5-1-2-6-10(9)17-18-13/h1-7H,15H2.
What are the key properties of 3-(1,2,4-benzotriazin-3-yloxy)-2-bromoaniline?
3-(1,2,4-benzotriazin-3-yloxy)-2-bromoaniline has a molecular weight of 317.15 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-benzotriazin-3-yloxy)-2-bromoaniline is sourced from PubChem (CID 103204593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).