(E)-1-[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine

C18H17ClN4O2S — CID 25251022

IUPAC(E)-1-[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine
SMILESCOc1cc(/C=N/c2ncn[nH]2)ccc1OCCSc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4O2S/c1-24-17-10-13(11-20-18-21-12-22-23-18)2-7-16(17)25-8-9-26-15-5-3-14(19)4-6-15/h2-7,10-12H,8-9H2,1H3,(H,21,22,23)/b20-11+
InChIKeyVPEYDORYPUDWJR-RGVLZGJSSA-N
MW388.88 g/mol
LogP4.39
Rot. Bonds8

About (E)-1-[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine

(E)-1-[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine (PubChem CID 25251022) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is (E)-1-[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine
PubChem CID25251022
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name(E)-1-[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine
SMILESCOc1cc(/C=N/c2ncn[nH]2)ccc1OCCSc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4O2S/c1-24-17-10-13(11-20-18-21-12-22-23-18)2-7-16(17)25-8-9-26-15-5-3-14(19)4-6-15/h2-7,10-12H,8-9H2,1H3,(H,21,22,23)/b20-11+
InChIKeyVPEYDORYPUDWJR-RGVLZGJSSA-N
XLogP4.39
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271010
1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,5-trichlorophenyl)methanimine
CID 23738779
5-[[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4691417
(NE)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 5350145
[4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6078379
4-[(3-methoxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23941459
5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 7784934
4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol
CID 135699033
2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7704974
4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126222728
3-(4-chlorophenyl)sulfanyl-N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]propanamide
CID 6321970
5-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2789179

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine?
The IUPAC name of (E)-1-[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine (CID 25251022) is (E)-1-[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine.
What is the SMILES notation for (E)-1-[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine?
The canonical SMILES for (E)-1-[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine is COc1cc(/C=N/c2ncn[nH]2)ccc1OCCSc1ccc(Cl)cc1.
What is the InChIKey of (E)-1-[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine?
The InChIKey is VPEYDORYPUDWJR-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-24-17-10-13(11-20-18-21-12-22-23-18)2-7-16(17)25-8-9-26-15-5-3-14(19)4-6-15/h2-7,10-12H,8-9H2,1H3,(H,21,22,23)/b20-11+.
What are the key properties of (E)-1-[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine?
(E)-1-[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine has a molecular weight of 388.88 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxyphenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine is sourced from PubChem (CID 25251022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).