4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]aniline

C16H16N4O2 — CID 118710394

IUPAC4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]aniline
SMILESCOc1ccc(-n2cc(COc3ccc(N)cc3)nn2)cc1
InChIInChI=1S/C16H16N4O2/c1-21-15-8-4-14(5-9-15)20-10-13(18-19-20)11-22-16-6-2-12(17)3-7-16/h2-10H,11,17H2,1H3
InChIKeyAAZZZMCIRBOUGP-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.44
Rot. Bonds5

About 4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]aniline

4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]aniline (PubChem CID 118710394) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]aniline.

Molecular Properties

Compound Name4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]aniline
PubChem CID118710394
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]aniline
SMILESCOc1ccc(-n2cc(COc3ccc(N)cc3)nn2)cc1
InChIInChI=1S/C16H16N4O2/c1-21-15-8-4-14(5-9-15)20-10-13(18-19-20)11-22-16-6-2-12(17)3-7-16/h2-10H,11,17H2,1H3
InChIKeyAAZZZMCIRBOUGP-UHFFFAOYSA-N
XLogP2.44
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]aniline?
The IUPAC name of 4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]aniline (CID 118710394) is 4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]aniline.
What is the SMILES notation for 4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]aniline?
The canonical SMILES for 4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]aniline is COc1ccc(-n2cc(COc3ccc(N)cc3)nn2)cc1.
What is the InChIKey of 4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]aniline?
The InChIKey is AAZZZMCIRBOUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-21-15-8-4-14(5-9-15)20-10-13(18-19-20)11-22-16-6-2-12(17)3-7-16/h2-10H,11,17H2,1H3.
What are the key properties of 4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]aniline?
4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]aniline has a molecular weight of 296.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]aniline is sourced from PubChem (CID 118710394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).