3-methoxy-4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)aniline

C13H11N7O — CID 136829864

IUPAC3-methoxy-4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)aniline
SMILESCOc1cc(N)ccc1-c1nnc2c3[nH]cnc3ncn12
InChIInChI=1S/C13H11N7O/c1-21-9-4-7(14)2-3-8(9)12-18-19-13-10-11(16-5-15-10)17-6-20(12)13/h2-6H,14H2,1H3,(H,15,16)
InChIKeyZFVBUFSIZHBKGA-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.26
Rot. Bonds2

About 3-methoxy-4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)aniline

3-methoxy-4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)aniline (PubChem CID 136829864) has the molecular formula C13H11N7O and a molecular weight of 281.28 g/mol. Its IUPAC name is 3-methoxy-4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)aniline.

Molecular Properties

Compound Name3-methoxy-4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)aniline
PubChem CID136829864
Molecular FormulaC13H11N7O
Molecular Weight281.28 g/mol
Exact Mass281.10
IUPAC Name3-methoxy-4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)aniline
SMILESCOc1cc(N)ccc1-c1nnc2c3[nH]cnc3ncn12
InChIInChI=1S/C13H11N7O/c1-21-9-4-7(14)2-3-8(9)12-18-19-13-10-11(16-5-15-10)17-6-20(12)13/h2-6H,14H2,1H3,(H,15,16)
InChIKeyZFVBUFSIZHBKGA-UHFFFAOYSA-N
XLogP1.26
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-2-pyridinyl]methanamine
CID 136966172
4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-methoxyaniline
CID 82472146
4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-1H-imidazole-5-carboxylic acid
CID 136991863
3-(4-bromo-2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 115370047
N-methyl-2-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)propan-2-amine
CID 135991280
4-(4-cyclohexyl-1,2,4-triazol-3-yl)-3-methoxyaniline
CID 107209647
3-methoxy-4-(5-methyl-1H-pyrrol-2-yl)aniline
CID 141243307
5-(2,4-dimethoxyphenyl)-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 3947636
3-methoxy-4-[1-(2-methoxyethyl)tetrazol-5-yl]aniline
CID 104784496
3-methoxy-4-[1-(2-methylbutan-2-yl)tetrazol-5-yl]aniline
CID 104784484
3-methoxy-4-(5-methyl-1,3-oxazol-2-yl)aniline
CID 82469943
4-methoxy-3-[3-(2-methoxy-4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline
CID 57413857

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)aniline?
The IUPAC name of 3-methoxy-4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)aniline (CID 136829864) is 3-methoxy-4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)aniline.
What is the SMILES notation for 3-methoxy-4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)aniline?
The canonical SMILES for 3-methoxy-4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)aniline is COc1cc(N)ccc1-c1nnc2c3[nH]cnc3ncn12.
What is the InChIKey of 3-methoxy-4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)aniline?
The InChIKey is ZFVBUFSIZHBKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7O/c1-21-9-4-7(14)2-3-8(9)12-18-19-13-10-11(16-5-15-10)17-6-20(12)13/h2-6H,14H2,1H3,(H,15,16).
What are the key properties of 3-methoxy-4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)aniline?
3-methoxy-4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)aniline has a molecular weight of 281.28 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)aniline is sourced from PubChem (CID 136829864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).