(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

C17H23BrN4O2S — CID 110521795

IUPAC(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCCOc1c(Br)cc(/C=N\n2c(CC)nnc2SC)cc1OCC
InChIInChI=1S/C17H23BrN4O2S/c1-5-8-24-16-13(18)9-12(10-14(16)23-7-3)11-19-22-15(6-2)20-21-17(22)25-4/h9-11H,5-8H2,1-4H3/b19-11-
InChIKeyJASMCVXWPWUQBC-ODLFYWEKSA-N
MW427.37 g/mol
LogP4.39
Rot. Bonds9

About (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 110521795) has the molecular formula C17H23BrN4O2S and a molecular weight of 427.37 g/mol. Its IUPAC name is (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID110521795
Molecular FormulaC17H23BrN4O2S
Molecular Weight427.37 g/mol
Exact Mass426.07
IUPAC Name(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCCOc1c(Br)cc(/C=N\n2c(CC)nnc2SC)cc1OCC
InChIInChI=1S/C17H23BrN4O2S/c1-5-8-24-16-13(18)9-12(10-14(16)23-7-3)11-19-22-15(6-2)20-21-17(22)25-4/h9-11H,5-8H2,1-4H3/b19-11-
InChIKeyJASMCVXWPWUQBC-ODLFYWEKSA-N
XLogP4.39
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 54.39
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)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521800
(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521580
(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522002
(Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521803
(Z)-1-(3-bromo-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521573
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519235
1-[(Z)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]tetrazol-5-amine
CID 6114126
(Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521823
(Z)-1-(4-ethoxy-3,5-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521484
(Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5398171
1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 727347
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine
CID 110522232

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 110521795) is (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is CCCOc1c(Br)cc(/C=N\n2c(CC)nnc2SC)cc1OCC.
What is the InChIKey of (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is JASMCVXWPWUQBC-ODLFYWEKSA-N. The full InChI is InChI=1S/C17H23BrN4O2S/c1-5-8-24-16-13(18)9-12(10-14(16)23-7-3)11-19-22-15(6-2)20-21-17(22)25-4/h9-11H,5-8H2,1-4H3/b19-11-.
What are the key properties of (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 427.37 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 110521795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).