(E)-N-(1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine

C12H14N4O3 — CID 5332250

IUPAC(E)-N-(1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine
SMILESCOc1cc(/C=N/n2cnnc2)cc(OC)c1OC
InChIInChI=1S/C12H14N4O3/c1-17-10-4-9(5-11(18-2)12(10)19-3)6-15-16-7-13-14-8-16/h4-8H,1-3H3/b15-6+
InChIKeyLDBJZBWMJQHBQD-GIDUJCDVSA-N
MW262.27 g/mol
LogP1.19
Rot. Bonds5

About (E)-N-(1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine

(E)-N-(1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine (PubChem CID 5332250) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is (E)-N-(1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-(1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine
PubChem CID5332250
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name(E)-N-(1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine
SMILESCOc1cc(/C=N/n2cnnc2)cc(OC)c1OC
InChIInChI=1S/C12H14N4O3/c1-17-10-4-9(5-11(18-2)12(10)19-3)6-15-16-7-13-14-8-16/h4-8H,1-3H3/b15-6+
InChIKeyLDBJZBWMJQHBQD-GIDUJCDVSA-N
XLogP1.19
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.19
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-Ethoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135449248
2-Methoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135421763
N-{(E)-[4-(benzyloxy)-3-methoxyphenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6858631
4-(((3,5-Dimethyl-4H-1,2,4-triazol-4-YL)imino)methyl)-2,6-dimethoxyphenol
CID 135426053
(E)-1-(1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5338675
N-[(E)-(3-ethoxy-4-{2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]ethoxy}phenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 5350331
N-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}-4H-1,2,4-triazol-4-amine
CID 6858398
(E)-1-[3-[2-(3-Methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6897840
2-({4-[(3,4-dimethoxybenzylidene)amino]-4H-1,2,4-triazol-3-yl}thio)ethanol
CID 6897966
N-[4-(allyloxy)-3-methoxybenzylidene]-1H-1,2,4-triazol-1-amine
CID 56642820
2-methoxy-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenyl dimethylcarbamate
CID 9555288
1-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]tetrazol-5-amine
CID 5340791

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine?
The IUPAC name of (E)-N-(1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine (CID 5332250) is (E)-N-(1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine.
What is the SMILES notation for (E)-N-(1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine?
The canonical SMILES for (E)-N-(1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine is COc1cc(/C=N/n2cnnc2)cc(OC)c1OC.
What is the InChIKey of (E)-N-(1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine?
The InChIKey is LDBJZBWMJQHBQD-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-17-10-4-9(5-11(18-2)12(10)19-3)6-15-16-7-13-14-8-16/h4-8H,1-3H3/b15-6+.
What are the key properties of (E)-N-(1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine?
(E)-N-(1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine has a molecular weight of 262.27 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine is sourced from PubChem (CID 5332250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).