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

C14H16N4O — CID 135457652

IUPAC2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(/C=N/n2c(C)nnc2C)c1O
InChIInChI=1S/C14H16N4O/c1-4-6-12-7-5-8-13(14(12)19)9-15-18-10(2)16-17-11(18)3/h4-5,7-9,19H,1,6H2,2-3H3/b15-9+
InChIKeyQHERJVGZDPKCLM-OQLLNIDSSA-N
MW256.31 g/mol
LogP2.21
Rot. Bonds4

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

2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-prop-2-enylphenol (PubChem CID 135457652) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-prop-2-enylphenol.

Molecular Properties

Compound Name2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-prop-2-enylphenol
PubChem CID135457652
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(/C=N/n2c(C)nnc2C)c1O
InChIInChI=1S/C14H16N4O/c1-4-6-12-7-5-8-13(14(12)19)9-15-18-10(2)16-17-11(18)3/h4-5,7-9,19H,1,6H2,2-3H3/b15-9+
InChIKeyQHERJVGZDPKCLM-OQLLNIDSSA-N
XLogP2.21
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.21
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3,5-Dimethyl-[1,2,4]triazol-4-yl)-[3-(2-methoxy-phenyl)-allylidene]-amine
CID 6861738
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
2-(prop-2-en-1-yl)-6-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135449590
1-{(E)-[(3,5-dimethyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135457647
4-[(3,5-Dimethyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135457669
2-(((3,5-Dimethyl-4H-1,2,4-triazol-4-YL)imino)methyl)-4,6-diiodophenol
CID 135631972
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-prop-2-enylphenol?
The IUPAC name of 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-prop-2-enylphenol (CID 135457652) is 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-prop-2-enylphenol.
What is the SMILES notation for 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-prop-2-enylphenol?
The canonical SMILES for 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-prop-2-enylphenol is C=CCc1cccc(/C=N/n2c(C)nnc2C)c1O.
What is the InChIKey of 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-prop-2-enylphenol?
The InChIKey is QHERJVGZDPKCLM-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H16N4O/c1-4-6-12-7-5-8-13(14(12)19)9-15-18-10(2)16-17-11(18)3/h4-5,7-9,19H,1,6H2,2-3H3/b15-9+.
What are the key properties of 2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-prop-2-enylphenol?
2-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-6-prop-2-enylphenol has a molecular weight of 256.31 g/mol, XLogP of 2.21, 4 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]-6-prop-2-enylphenol is sourced from PubChem (CID 135457652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).