(E)-1-(3,4-dimethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

C12H14N4O2S — CID 5343382

IUPAC(E)-1-(3,4-dimethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCOc1ccc(/C=N/n2cnnc2SC)cc1OC
InChIInChI=1S/C12H14N4O2S/c1-17-10-5-4-9(6-11(10)18-2)7-14-16-8-13-15-12(16)19-3/h4-8H,1-3H3/b14-7+
InChIKeyHBNUPNPYJAVUPX-VGOFMYFVSA-N
MW278.34 g/mol
LogP1.90
Rot. Bonds5

About (E)-1-(3,4-dimethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

(E)-1-(3,4-dimethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 5343382) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID5343382
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCOc1ccc(/C=N/n2cnnc2SC)cc1OC
InChIInChI=1S/C12H14N4O2S/c1-17-10-5-4-9(6-11(10)18-2)7-14-16-8-13-15-12(16)19-3/h4-8H,1-3H3/b14-7+
InChIKeyHBNUPNPYJAVUPX-VGOFMYFVSA-N
XLogP1.90
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-(3,4-dimethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135449248
N-{(E)-[3-(2-phenoxyethoxy)phenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 5343621
2-Methoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135421763
Acetic acid 4-[(4-amino-4H-[1,2,4]triazol-3-yl)-hydrazonomethyl]-2-methoxy-phenyl ester
CID 56642963
N-{(E)-[4-(benzyloxy)-3-methoxyphenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6858631
(E)-1-(1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5338675
N-(3-methoxy-4-{2-[(4-methylphenyl)thio]ethoxy}benzylidene)-4H-1,2,4-triazol-4-amine
CID 5349351
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
(NE)-N-[(4-Ethoxyphenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 6858418
N-[(E)-(4-methoxyphenyl)methylidene]-3-[(2-methylprop-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-4-amine
CID 6869610
N-[(E)-(4-methoxyphenyl)methylidene]-3-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-4-amine
CID 6882260

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 5343382) is (E)-1-(3,4-dimethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is COc1ccc(/C=N/n2cnnc2SC)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is HBNUPNPYJAVUPX-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-17-10-5-4-9(6-11(10)18-2)7-14-16-8-13-15-12(16)19-3/h4-8H,1-3H3/b14-7+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
(E)-1-(3,4-dimethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 278.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5343382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).