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

C13H16N4O2S — CID 873436

IUPAC1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCSc1nncn1N=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16N4O2S/c1-4-20-13-16-14-9-17(13)15-8-10-5-6-11(18-2)12(7-10)19-3/h5-9H,4H2,1-3H3
InChIKeyABBXTWLLBXIBEJ-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.29
Rot. Bonds6

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

1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 873436) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID873436
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCSc1nncn1N=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16N4O2S/c1-4-20-13-16-14-9-17(13)15-8-10-5-6-11(18-2)12(7-10)19-3/h5-9H,4H2,1-3H3
InChIKeyABBXTWLLBXIBEJ-UHFFFAOYSA-N
XLogP2.29
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-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

(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine
CID 7574946
(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine
CID 7574931
(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine
CID 7728706
4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenol
CID 136801945
(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine
CID 7574933
(E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6859667
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2-methylpropoxy)phenyl]methanimine
CID 43024405
(E)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanimine
CID 20998082
(Z)-1-(3-ethoxy-4-methoxyphenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9028006
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)methanimine
CID 22693936
(Z)-1-(4-methoxy-3-propoxyphenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9028321
N-[3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1-phenylmethanimine
CID 71948437

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 873436) is 1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine is CCSc1nncn1N=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is ABBXTWLLBXIBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-4-20-13-16-14-9-17(13)15-8-10-5-6-11(18-2)12(7-10)19-3/h5-9H,4H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine?
1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 292.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 873436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).