(E)-1-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C16H15N5O2 — CID 5348612

IUPAC(E)-1-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1ccc(/C=N/n2cnnc2)cc1COc1ccccn1
InChIInChI=1S/C16H15N5O2/c1-22-15-6-5-13(9-20-21-11-18-19-12-21)8-14(15)10-23-16-4-2-3-7-17-16/h2-9,11-12H,10H2,1H3/b20-9+
InChIKeyIZMKRCAFUQTMCN-AWQFTUOYSA-N
MW309.33 g/mol
LogP2.14
Rot. Bonds6

About (E)-1-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5348612) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is (E)-1-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5348612
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name(E)-1-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1ccc(/C=N/n2cnnc2)cc1COc1ccccn1
InChIInChI=1S/C16H15N5O2/c1-22-15-6-5-13(9-20-21-11-18-19-12-21)8-14(15)10-23-16-4-2-3-7-17-16/h2-9,11-12H,10H2,1H3/b20-9+
InChIKeyIZMKRCAFUQTMCN-AWQFTUOYSA-N
XLogP2.14
TPSA74.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-isobutoxy-5-(5-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-3-yl)benzonitrile
CID 9905684
5-[3-(4-Ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 11486351
2-(2-methoxyethoxy)-5-(5-(2-methylpyridin-4-yl)-2H-1,2,4-triazol-3-yl)benzonitrile
CID 12991045
2-isobutoxy-5-(5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl)benzonitrile
CID 12991050
2-(2-(2-methoxyethoxy)ethoxy)-5-(3-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl)benzonitrile
CID 25181455
5-(3-(4-ethoxy-3-methylphenyl)-5-(ethoxymethyl)-4H-1,2,4-triazol-4-yl)-2-methoxypyridine
CID 44579399
5-[3-(4-Ethoxy-3-methylphenyl)-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 44579400
5-[3-(4-Ethoxy-3-methylphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 44579442
1-(4-Octylphenoxy)-3-(5-pyridin-3-yltetrazol-1-yl)propan-2-one
CID 153933314
1-(4-Octylphenoxy)-3-(5-pyridin-3-yltetrazol-2-yl)propan-2-one
CID 153933316
1-(4-Octylphenoxy)-3-(5-pyridin-4-yltetrazol-1-yl)propan-2-one
CID 153933318
1-(4-Octylphenoxy)-3-(5-pyridin-4-yltetrazol-2-yl)propan-2-one
CID 153933320

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 5348612) is (E)-1-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine is COc1ccc(/C=N/n2cnnc2)cc1COc1ccccn1.
What is the InChIKey of (E)-1-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is IZMKRCAFUQTMCN-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-22-15-6-5-13(9-20-21-11-18-19-12-21)8-14(15)10-23-16-4-2-3-7-17-16/h2-9,11-12H,10H2,1H3/b20-9+.
What are the key properties of (E)-1-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 309.33 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5348612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).