2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-4,6-diiodophenol

C11H10I2N4O — CID 135631972

IUPAC2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-4,6-diiodophenol
SMILESCc1nnc(C)n1/N=C/c1cc(I)cc(I)c1O
InChIInChI=1S/C11H10I2N4O/c1-6-15-16-7(2)17(6)14-5-8-3-9(12)4-10(13)11(8)18/h3-5,18H,1-2H3/b14-5+
InChIKeyGZIQOBBQNZKEHH-LHHJGKSTSA-N
MW468.04 g/mol
LogP2.69
Rot. Bonds2

About 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-4,6-diiodophenol

2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-4,6-diiodophenol (PubChem CID 135631972) has the molecular formula C11H10I2N4O and a molecular weight of 468.04 g/mol. Its IUPAC name is 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-4,6-diiodophenol
PubChem CID135631972
Molecular FormulaC11H10I2N4O
Molecular Weight468.04 g/mol
Exact Mass467.89
IUPAC Name2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-4,6-diiodophenol
SMILESCc1nnc(C)n1/N=C/c1cc(I)cc(I)c1O
InChIInChI=1S/C11H10I2N4O/c1-6-15-16-7(2)17(6)14-5-8-3-9(12)4-10(13)11(8)18/h3-5,18H,1-2H3/b14-5+
InChIKeyGZIQOBBQNZKEHH-LHHJGKSTSA-N
XLogP2.69
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,4-Dibromo-6-(((3,5-dimethyl-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135449602
2-[(E)-[2-(4-Amino-5-methyl-4H-1,2,4-triazol-3-YL)hydrazin-1-ylidene]methyl]phenol
CID 135439758
4-Bromo-2-{[(3,5-dimethyl-4H-1,2,4-triazol-4-YL)imino]methyl}phenol
CID 135449230
4-[(3,5-Dimethyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135457669
2-Allyl-6-{[(E)-3,5-dimethyl-[1,2,4]triazol-4-ylimino]-methyl}-phenol
CID 135457652
(E)-4-(((3,5-dimethyl-4H-1,2,4-triazol-4-yl)imino)methyl)benzene-1,2-diol
CID 135492312
2-[[(4-Amino-6-methyl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 2726640
3-[(Z)-[(3,5-Dimethyl-4H-1,2,4-triazol-4-YL)imino]methyl]phenol
CID 5402139
2-[(Z)-[(4-amino-6-methyl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 136799699
6-[[(3,5-Dimethyl-1,2,4-triazol-4-yl)amino]methylidene]-2-prop-2-enyl-1-cyclohexa-2,4-dienone
CID 760505
2,4-diiodo-6-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135411964
2,4-Dibromo-6-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol
CID 660786

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-4,6-diiodophenol?
The IUPAC name of 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-4,6-diiodophenol (CID 135631972) is 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-4,6-diiodophenol?
The canonical SMILES for 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-4,6-diiodophenol is Cc1nnc(C)n1/N=C/c1cc(I)cc(I)c1O.
What is the InChIKey of 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-4,6-diiodophenol?
The InChIKey is GZIQOBBQNZKEHH-LHHJGKSTSA-N. The full InChI is InChI=1S/C11H10I2N4O/c1-6-15-16-7(2)17(6)14-5-8-3-9(12)4-10(13)11(8)18/h3-5,18H,1-2H3/b14-5+.
What are the key properties of 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-4,6-diiodophenol?
2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-4,6-diiodophenol has a molecular weight of 468.04 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-4,6-diiodophenol is sourced from PubChem (CID 135631972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).