2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline

C17H16N4O4 — CID 59430123

IUPAC2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(OC)c3c(c2)OCO3)cc1N
InChIInChI=1S/C17H16N4O4/c1-22-12-4-3-9(5-11(12)18)15-16(20-21-19-15)10-6-13(23-2)17-14(7-10)24-8-25-17/h3-7H,8,18H2,1-2H3,(H,19,20,21)
InChIKeyAREOSNKNIKBRGQ-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.47
Rot. Bonds4

About 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline

2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline (PubChem CID 59430123) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline
PubChem CID59430123
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(OC)c3c(c2)OCO3)cc1N
InChIInChI=1S/C17H16N4O4/c1-22-12-4-3-9(5-11(12)18)15-16(20-21-19-15)10-6-13(23-2)17-14(7-10)24-8-25-17/h3-7H,8,18H2,1-2H3,(H,19,20,21)
InChIKeyAREOSNKNIKBRGQ-UHFFFAOYSA-N
XLogP2.47
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.47
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

2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol
CID 58066614
5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 117337654
[5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate
CID 66678658
2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline
CID 6311286
2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)pyridazin-4-yl]phenol
CID 172676318
1-[5-(3-amino-4-methoxyphenyl)-2H-triazol-4-yl]ethanone
CID 96599167
4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 90437752
2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol
CID 90824771
2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzoate
CID 58712055
5-(3-amino-4-methoxyphenyl)-2-methoxyaniline
CID 22646067
N-[2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]acetamide
CID 58712162
2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-benzimidazole
CID 146024410

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline?
The IUPAC name of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline (CID 59430123) is 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline.
What is the SMILES notation for 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline?
The canonical SMILES for 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline is COc1ccc(-c2n[nH]nc2-c2cc(OC)c3c(c2)OCO3)cc1N.
What is the InChIKey of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline?
The InChIKey is AREOSNKNIKBRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-22-12-4-3-9(5-11(12)18)15-16(20-21-19-15)10-6-13(23-2)17-14(7-10)24-8-25-17/h3-7H,8,18H2,1-2H3,(H,19,20,21).
What are the key properties of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline?
2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline has a molecular weight of 340.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline is sourced from PubChem (CID 59430123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).