(E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

C21H24N4O2S — CID 6859667

IUPAC(E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
SMILESCCOc1ccc(/C=N/n2cnnc2SCc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C21H24N4O2S/c1-4-26-19-11-10-18(12-20(19)27-5-2)13-23-25-15-22-24-21(25)28-14-17-8-6-16(3)7-9-17/h6-13,15H,4-5,14H2,1-3H3/b23-13+
InChIKeyYHYFPBRDLOZCFN-YDZHTSKRSA-N
MW396.52 g/mol
LogP4.56
Rot. Bonds9

About (E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

(E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine (PubChem CID 6859667) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
PubChem CID6859667
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
SMILESCCOc1ccc(/C=N/n2cnnc2SCc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C21H24N4O2S/c1-4-26-19-11-10-18(12-20(19)27-5-2)13-23-25-15-22-24-21(25)28-14-17-8-6-16(3)7-9-17/h6-13,15H,4-5,14H2,1-3H3/b23-13+
InChIKeyYHYFPBRDLOZCFN-YDZHTSKRSA-N
XLogP4.56
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.56
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

(E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892060
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)methanimine
CID 22693936
(E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892086
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine
CID 20998513
4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol
CID 1181346
(Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 5398704
(E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6863765
(E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-pyridin-4-ylmethanimine
CID 6870154
(Z)-1-(3-chlorophenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 5398702
(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine
CID 7574931
(E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine
CID 6863762
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2-methylpropoxy)phenyl]methanimine
CID 43024405

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine (CID 6859667) is (E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine is CCOc1ccc(/C=N/n2cnnc2SCc2ccc(C)cc2)cc1OCC.
What is the InChIKey of (E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
The InChIKey is YHYFPBRDLOZCFN-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-4-26-19-11-10-18(12-20(19)27-5-2)13-23-25-15-22-24-21(25)28-14-17-8-6-16(3)7-9-17/h6-13,15H,4-5,14H2,1-3H3/b23-13+.
What are the key properties of (E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
(E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine has a molecular weight of 396.52 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 6859667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).