(Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine

C12H10Br2N4O — CID 6080827

IUPAC(Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESC=CCOc1c(Br)cc(/C=N\n2cnnc2)cc1Br
InChIInChI=1S/C12H10Br2N4O/c1-2-3-19-12-10(13)4-9(5-11(12)14)6-17-18-7-15-16-8-18/h2,4-8H,1,3H2/b17-6-
InChIKeyBJBCYVJGJPJCSM-FMQZQXMHSA-N
MW386.05 g/mol
LogP3.25
Rot. Bonds5

About (Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine

(Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6080827) has the molecular formula C12H10Br2N4O and a molecular weight of 386.05 g/mol. Its IUPAC name is (Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6080827
Molecular FormulaC12H10Br2N4O
Molecular Weight386.05 g/mol
Exact Mass383.92
IUPAC Name(Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESC=CCOc1c(Br)cc(/C=N\n2cnnc2)cc1Br
InChIInChI=1S/C12H10Br2N4O/c1-2-3-19-12-10(13)4-9(5-11(12)14)6-17-18-7-15-16-8-18/h2,4-8H,1,3H2/b17-6-
InChIKeyBJBCYVJGJPJCSM-FMQZQXMHSA-N
XLogP3.25
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.05
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 110508643
1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(2-methylphenyl)methanimine
CID 126207235
5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4116785
1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-ethoxyphenyl)methanimine
CID 126205744
1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene
CID 126375934
N-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 3632135
(Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 110508637
2-chloro-6-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135457674
(E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 110339660
(Z)-1-(3-chloro-4-ethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6282745

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 6080827) is (Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine is C=CCOc1c(Br)cc(/C=N\n2cnnc2)cc1Br.
What is the InChIKey of (Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is BJBCYVJGJPJCSM-FMQZQXMHSA-N. The full InChI is InChI=1S/C12H10Br2N4O/c1-2-3-19-12-10(13)4-9(5-11(12)14)6-17-18-7-15-16-8-18/h2,4-8H,1,3H2/b17-6-.
What are the key properties of (Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
(Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 386.05 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6080827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).