2-prop-2-enyl-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol

C12H12N4O — CID 135449590

IUPAC2-prop-2-enyl-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESC=CCc1cccc(/C=N/n2cnnc2)c1O
InChIInChI=1S/C12H12N4O/c1-2-4-10-5-3-6-11(12(10)17)7-15-16-8-13-14-9-16/h2-3,5-9,17H,1,4H2/b15-7+
InChIKeyILFORBNGCZVANP-VIZOYTHASA-N
MW228.26 g/mol
LogP1.59
Rot. Bonds4

About 2-prop-2-enyl-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol

2-prop-2-enyl-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (PubChem CID 135449590) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is 2-prop-2-enyl-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.

Molecular Properties

Compound Name2-prop-2-enyl-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
PubChem CID135449590
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name2-prop-2-enyl-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESC=CCc1cccc(/C=N/n2cnnc2)c1O
InChIInChI=1S/C12H12N4O/c1-2-4-10-5-3-6-11(12(10)17)7-15-16-8-13-14-9-16/h2-3,5-9,17H,1,4H2/b15-7+
InChIKeyILFORBNGCZVANP-VIZOYTHASA-N
XLogP1.59
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.59
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

4-(2-Hydroxybenzylideneamino)-4H-1,2,4-triazole
CID 135478834
1-((4H-1,2,4-Triazol-4-ylimino)methyl)-2-naphthol
CID 135449594
2,6-di-tert-butyl-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135512345
2,6-ditert-butyl-4-[(1H-1,2,4-triazol-1-ylimino)methyl]phenol
CID 135719976
2-Allyl-6-([1,2,4]triazol-4-ylaminomethyl)-phenol
CID 929788
4-[(4H-1,2,4-triazol-4-ylimino)methyl]benzenol
CID 135400472
4H-1,2,4-Triazol-4-amine, N-[(2-methoxyphenyl)methylene]-
CID 5337603
4-[(E)-(1H-1,2,4-triazol-1-ylimino)methyl]benzene-1,2-diol
CID 135684986
2-[(E)-(1H-1,2,4-Triazol-5-ylimino)methyl]phenol
CID 135408690
4-bromo-2-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135569092
4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]benzene-1,3-diol
CID 135400284
2-Allyl-6-{[(E)-3,5-dimethyl-[1,2,4]triazol-4-ylimino]-methyl}-phenol
CID 135457652

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The IUPAC name of 2-prop-2-enyl-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (CID 135449590) is 2-prop-2-enyl-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.
What is the SMILES notation for 2-prop-2-enyl-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The canonical SMILES for 2-prop-2-enyl-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is C=CCc1cccc(/C=N/n2cnnc2)c1O.
What is the InChIKey of 2-prop-2-enyl-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The InChIKey is ILFORBNGCZVANP-VIZOYTHASA-N. The full InChI is InChI=1S/C12H12N4O/c1-2-4-10-5-3-6-11(12(10)17)7-15-16-8-13-14-9-16/h2-3,5-9,17H,1,4H2/b15-7+.
What are the key properties of 2-prop-2-enyl-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
2-prop-2-enyl-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol has a molecular weight of 228.26 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is sourced from PubChem (CID 135449590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).