N-[[5-[3-(4-methoxyphenoxy)phenyl]-2H-triazol-4-yl]methyl]methanimine

C17H16N4O2 — CID 170147353

IUPACN-[[5-[3-(4-methoxyphenoxy)phenyl]-2H-triazol-4-yl]methyl]methanimine
SMILESC=NCc1n[nH]nc1-c1cccc(Oc2ccc(OC)cc2)c1
InChIInChI=1S/C17H16N4O2/c1-18-11-16-17(20-21-19-16)12-4-3-5-15(10-12)23-14-8-6-13(22-2)7-9-14/h3-10H,1,11H2,2H3,(H,19,20,21)
InChIKeyIWJAHQZRGXRDBK-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.47
Rot. Bonds6

About N-[[5-[3-(4-methoxyphenoxy)phenyl]-2H-triazol-4-yl]methyl]methanimine

N-[[5-[3-(4-methoxyphenoxy)phenyl]-2H-triazol-4-yl]methyl]methanimine (PubChem CID 170147353) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[[5-[3-(4-methoxyphenoxy)phenyl]-2H-triazol-4-yl]methyl]methanimine.

Molecular Properties

Compound NameN-[[5-[3-(4-methoxyphenoxy)phenyl]-2H-triazol-4-yl]methyl]methanimine
PubChem CID170147353
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN-[[5-[3-(4-methoxyphenoxy)phenyl]-2H-triazol-4-yl]methyl]methanimine
SMILESC=NCc1n[nH]nc1-c1cccc(Oc2ccc(OC)cc2)c1
InChIInChI=1S/C17H16N4O2/c1-18-11-16-17(20-21-19-16)12-4-3-5-15(10-12)23-14-8-6-13(22-2)7-9-14/h3-10H,1,11H2,2H3,(H,19,20,21)
InChIKeyIWJAHQZRGXRDBK-UHFFFAOYSA-N
XLogP3.47
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(4-methoxyphenoxy)phenyl]-2H-triazol-4-yl]methyl]methanimine?
The IUPAC name of N-[[5-[3-(4-methoxyphenoxy)phenyl]-2H-triazol-4-yl]methyl]methanimine (CID 170147353) is N-[[5-[3-(4-methoxyphenoxy)phenyl]-2H-triazol-4-yl]methyl]methanimine.
What is the SMILES notation for N-[[5-[3-(4-methoxyphenoxy)phenyl]-2H-triazol-4-yl]methyl]methanimine?
The canonical SMILES for N-[[5-[3-(4-methoxyphenoxy)phenyl]-2H-triazol-4-yl]methyl]methanimine is C=NCc1n[nH]nc1-c1cccc(Oc2ccc(OC)cc2)c1.
What is the InChIKey of N-[[5-[3-(4-methoxyphenoxy)phenyl]-2H-triazol-4-yl]methyl]methanimine?
The InChIKey is IWJAHQZRGXRDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-18-11-16-17(20-21-19-16)12-4-3-5-15(10-12)23-14-8-6-13(22-2)7-9-14/h3-10H,1,11H2,2H3,(H,19,20,21).
What are the key properties of N-[[5-[3-(4-methoxyphenoxy)phenyl]-2H-triazol-4-yl]methyl]methanimine?
N-[[5-[3-(4-methoxyphenoxy)phenyl]-2H-triazol-4-yl]methyl]methanimine has a molecular weight of 308.34 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-(4-methoxyphenoxy)phenyl]-2H-triazol-4-yl]methyl]methanimine is sourced from PubChem (CID 170147353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).