(Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine

C13H15BrN4O2 — CID 5398171

IUPAC(Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCCOc1cc(/C=N\n2cnnc2)cc(Br)c1OCC
InChIInChI=1S/C13H15BrN4O2/c1-3-19-12-6-10(5-11(14)13(12)20-4-2)7-17-18-8-15-16-9-18/h5-9H,3-4H2,1-2H3/b17-7-
InChIKeyYQOKNYSIZFWBDH-IDUWFGFVSA-N
MW339.19 g/mol
LogP2.72
Rot. Bonds6

About (Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine

(Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5398171) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is (Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5398171
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name(Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCCOc1cc(/C=N\n2cnnc2)cc(Br)c1OCC
InChIInChI=1S/C13H15BrN4O2/c1-3-19-12-6-10(5-11(14)13(12)20-4-2)7-17-18-8-15-16-9-18/h5-9H,3-4H2,1-2H3/b17-7-
InChIKeyYQOKNYSIZFWBDH-IDUWFGFVSA-N
XLogP2.72
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.72
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

1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 727347
(Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 110508637
(Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6080827
2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135457674
(E)-1-(4-ethoxy-3-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6858880
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519235
1-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3914435
(Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 110508643
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507730
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519351
1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5076741
1-(3-bromo-4,5-diethoxyphenyl)-N-(4-ethoxyphenyl)methanimine
CID 50884560

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 5398171) is (Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine is CCOc1cc(/C=N\n2cnnc2)cc(Br)c1OCC.
What is the InChIKey of (Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is YQOKNYSIZFWBDH-IDUWFGFVSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-3-19-12-6-10(5-11(14)13(12)20-4-2)7-17-18-8-15-16-9-18/h5-9H,3-4H2,1-2H3/b17-7-.
What are the key properties of (Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
(Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 339.19 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5398171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).