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

C14H16Br2N4OS — CID 110521800

IUPAC(Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCOc1c(Br)cc(/C=N\n2c(CC)nnc2SC)cc1Br
InChIInChI=1S/C14H16Br2N4OS/c1-4-12-18-19-14(22-3)20(12)17-8-9-6-10(15)13(21-5-2)11(16)7-9/h6-8H,4-5H2,1-3H3/b17-8-
InChIKeyYLKGJVXEPCYXNK-IUXPMGMMSA-N
MW448.18 g/mol
LogP4.37
Rot. Bonds6

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

(Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 110521800) has the molecular formula C14H16Br2N4OS and a molecular weight of 448.18 g/mol. Its IUPAC name is (Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID110521800
Molecular FormulaC14H16Br2N4OS
Molecular Weight448.18 g/mol
Exact Mass445.94
IUPAC Name(Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCOc1c(Br)cc(/C=N\n2c(CC)nnc2SC)cc1Br
InChIInChI=1S/C14H16Br2N4OS/c1-4-12-18-19-14(22-3)20(12)17-8-9-6-10(15)13(21-5-2)11(16)7-9/h6-8H,4-5H2,1-3H3/b17-8-
InChIKeyYLKGJVXEPCYXNK-IUXPMGMMSA-N
XLogP4.37
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.18
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521795
(Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521803
(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-(3-bromo-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521573
(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
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519235
2,4-dibromo-6-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,3-diol
CID 136874160
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine
CID 110521798
4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol
CID 136874173
(Z)-1-(4-ethoxy-3,5-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521484
(Z)-1-(4-ethoxy-3,5-dimethoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522295

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 110521800) is (Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is CCOc1c(Br)cc(/C=N\n2c(CC)nnc2SC)cc1Br.
What is the InChIKey of (Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is YLKGJVXEPCYXNK-IUXPMGMMSA-N. The full InChI is InChI=1S/C14H16Br2N4OS/c1-4-12-18-19-14(22-3)20(12)17-8-9-6-10(15)13(21-5-2)11(16)7-9/h6-8H,4-5H2,1-3H3/b17-8-.
What are the key properties of (Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
(Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 448.18 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 110521800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).