3-(1,2,4-benzotriazin-3-yl)-4-methoxyaniline

C14H12N4O — CID 82481460

IUPAC3-(1,2,4-benzotriazin-3-yl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1-c1nnc2ccccc2n1
InChIInChI=1S/C14H12N4O/c1-19-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-18-14/h2-8H,15H2,1H3
InChIKeyFMYRTEAHEGIFAD-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.28
Rot. Bonds2

About 3-(1,2,4-benzotriazin-3-yl)-4-methoxyaniline

3-(1,2,4-benzotriazin-3-yl)-4-methoxyaniline (PubChem CID 82481460) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 3-(1,2,4-benzotriazin-3-yl)-4-methoxyaniline.

Molecular Properties

Compound Name3-(1,2,4-benzotriazin-3-yl)-4-methoxyaniline
PubChem CID82481460
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name3-(1,2,4-benzotriazin-3-yl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1-c1nnc2ccccc2n1
InChIInChI=1S/C14H12N4O/c1-19-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-18-14/h2-8H,15H2,1H3
InChIKeyFMYRTEAHEGIFAD-UHFFFAOYSA-N
XLogP2.28
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.28
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-methoxy-3-(4-methylpyrimidin-2-yl)aniline
CID 82471257
3-(4-methoxyphenyl)-1,2,4-benzotriazine
CID 12759619
2-(2-methoxyphenyl)-1,3-benzoxazol-6-amine
CID 28932063
4-acridin-9-yl-3-methoxyaniline
CID 21106052
3-methoxy-4-(1-methylbenzimidazol-2-yl)aniline
CID 82481745
4-methoxy-3-(3-phenyl-1H-pyrazol-5-yl)aniline
CID 58195321
1-[5-amino-2-(1,2,4-benzotriazin-3-yloxy)phenyl]ethanone
CID 103204594
4-methoxy-3-(1-methyltetrazol-5-yl)aniline
CID 61352259
3-(3,4-dimethoxyphenyl)quinolin-2-amine
CID 1480774
4-methoxy-3-(3-methylphenyl)aniline
CID 39243259
3-[(2,6-dimethyl-4-pyridinyl)oxy]-4-methoxyaniline
CID 114272204
4-methoxy-3-(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)aniline
CID 82167467

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-benzotriazin-3-yl)-4-methoxyaniline?
The IUPAC name of 3-(1,2,4-benzotriazin-3-yl)-4-methoxyaniline (CID 82481460) is 3-(1,2,4-benzotriazin-3-yl)-4-methoxyaniline.
What is the SMILES notation for 3-(1,2,4-benzotriazin-3-yl)-4-methoxyaniline?
The canonical SMILES for 3-(1,2,4-benzotriazin-3-yl)-4-methoxyaniline is COc1ccc(N)cc1-c1nnc2ccccc2n1.
What is the InChIKey of 3-(1,2,4-benzotriazin-3-yl)-4-methoxyaniline?
The InChIKey is FMYRTEAHEGIFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c1-19-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-18-14/h2-8H,15H2,1H3.
What are the key properties of 3-(1,2,4-benzotriazin-3-yl)-4-methoxyaniline?
3-(1,2,4-benzotriazin-3-yl)-4-methoxyaniline has a molecular weight of 252.28 g/mol, XLogP of 2.28, 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-yl)-4-methoxyaniline is sourced from PubChem (CID 82481460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).