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

C12H10I2N4O — CID 46495196

IUPAC1-(3,5-diiodo-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine
SMILESC=CCOc1c(I)cc(I)cc1C=Nn1cncn1
InChIInChI=1S/C12H10I2N4O/c1-2-3-19-12-9(4-10(13)5-11(12)14)6-16-18-8-15-7-17-18/h2,4-8H,1,3H2
InChIKeySKTODLOCHOBIBA-UHFFFAOYSA-N
MW480.05 g/mol
LogP2.93
Rot. Bonds5

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

1-(3,5-diiodo-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine (PubChem CID 46495196) has the molecular formula C12H10I2N4O and a molecular weight of 480.05 g/mol. Its IUPAC name is 1-(3,5-diiodo-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine.

Molecular Properties

Compound Name1-(3,5-diiodo-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine
PubChem CID46495196
Molecular FormulaC12H10I2N4O
Molecular Weight480.05 g/mol
Exact Mass479.89
IUPAC Name1-(3,5-diiodo-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine
SMILESC=CCOc1c(I)cc(I)cc1C=Nn1cncn1
InChIInChI=1S/C12H10I2N4O/c1-2-3-19-12-9(4-10(13)5-11(12)14)6-16-18-8-15-7-17-18/h2,4-8H,1,3H2
InChIKeySKTODLOCHOBIBA-UHFFFAOYSA-N
XLogP2.93
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.05
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3,5-diiodo-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diiodo-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine?
The IUPAC name of 1-(3,5-diiodo-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine (CID 46495196) is 1-(3,5-diiodo-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine.
What is the SMILES notation for 1-(3,5-diiodo-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine?
The canonical SMILES for 1-(3,5-diiodo-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine is C=CCOc1c(I)cc(I)cc1C=Nn1cncn1.
What is the InChIKey of 1-(3,5-diiodo-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine?
The InChIKey is SKTODLOCHOBIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10I2N4O/c1-2-3-19-12-9(4-10(13)5-11(12)14)6-16-18-8-15-7-17-18/h2,4-8H,1,3H2.
What are the key properties of 1-(3,5-diiodo-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine?
1-(3,5-diiodo-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine has a molecular weight of 480.05 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diiodo-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-1-yl)methanimine is sourced from PubChem (CID 46495196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).