(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine

C20H22N4O2S — CID 110521709

IUPAC(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
SMILESCCc1nnc(SC)n1/N=C\c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C20H22N4O2S/c1-4-19-22-23-20(27-3)24(19)21-13-16-10-11-17(18(12-16)25-2)26-14-15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3/b21-13-
InChIKeyLTKCYBZMWYAIHR-BKUYFWCQSA-N
MW382.49 g/mol
LogP4.03
Rot. Bonds8

About (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine

(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine (PubChem CID 110521709) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
PubChem CID110521709
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
SMILESCCc1nnc(SC)n1/N=C\c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C20H22N4O2S/c1-4-19-22-23-20(27-3)24(19)21-13-16-10-11-17(18(12-16)25-2)26-14-15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3/b21-13-
InChIKeyLTKCYBZMWYAIHR-BKUYFWCQSA-N
XLogP4.03
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.03
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

(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine
CID 110522232
(Z)-1-(3-methoxy-4-propoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522324
3-ethyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1337921
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 6892186
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-phenylmethoxyphenyl)methanimine
CID 4283687
(Z)-1-(4-ethoxy-3,5-dimethoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522295
(Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521914
(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892190
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2,4,5-trimethoxyphenyl)methanimine
CID 110521819
(E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
CID 6859997
4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519938
(Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521803

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine?
The IUPAC name of (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine (CID 110521709) is (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine.
What is the SMILES notation for (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine?
The canonical SMILES for (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine is CCc1nnc(SC)n1/N=C\c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine?
The InChIKey is LTKCYBZMWYAIHR-BKUYFWCQSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-4-19-22-23-20(27-3)24(19)21-13-16-10-11-17(18(12-16)25-2)26-14-15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3/b21-13-.
What are the key properties of (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine?
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine has a molecular weight of 382.49 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine is sourced from PubChem (CID 110521709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).