(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine

C19H19ClN4O2S — CID 7574931

IUPAC(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine
SMILESCCOc1ccc(/C=N\n2cnnc2SCc2ccccc2Cl)cc1OC
InChIInChI=1S/C19H19ClN4O2S/c1-3-26-17-9-8-14(10-18(17)25-2)11-22-24-13-21-23-19(24)27-12-15-6-4-5-7-16(15)20/h4-11,13H,3,12H2,1-2H3/b22-11-
InChIKeyHPUIVDWLYJGVSE-JJFYIABZSA-N
MW402.91 g/mol
LogP4.51
Rot. Bonds8

About (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine

(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine (PubChem CID 7574931) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine
PubChem CID7574931
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine
SMILESCCOc1ccc(/C=N\n2cnnc2SCc2ccccc2Cl)cc1OC
InChIInChI=1S/C19H19ClN4O2S/c1-3-26-17-9-8-14(10-18(17)25-2)11-22-24-13-21-23-19(24)27-12-15-6-4-5-7-16(15)20/h4-11,13H,3,12H2,1-2H3/b22-11-
InChIKeyHPUIVDWLYJGVSE-JJFYIABZSA-N
XLogP4.51
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine with MolForge

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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-(3-methoxy-4-propan-2-yloxyphenyl)methanimine
CID 7574933
(E)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanimine
CID 20998082
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)methanimine
CID 22693936
1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 873436
(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-[(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-(3-ethoxy-4-methoxyphenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9028006
(E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 20998486
(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine
CID 7728706
(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 (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine?
The IUPAC name of (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine (CID 7574931) is (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine.
What is the SMILES notation for (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine?
The canonical SMILES for (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine is CCOc1ccc(/C=N\n2cnnc2SCc2ccccc2Cl)cc1OC.
What is the InChIKey of (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine?
The InChIKey is HPUIVDWLYJGVSE-JJFYIABZSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-3-26-17-9-8-14(10-18(17)25-2)11-22-24-13-21-23-19(24)27-12-15-6-4-5-7-16(15)20/h4-11,13H,3,12H2,1-2H3/b22-11-.
What are the key properties of (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine?
(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine has a molecular weight of 402.91 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine is sourced from PubChem (CID 7574931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).