2-prop-2-enyl-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol

C12H12N4O — CID 135449552

IUPAC2-prop-2-enyl-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
SMILESC=CCc1cccc(/C=N/c2ncn[nH]2)c1O
InChIInChI=1S/C12H12N4O/c1-2-4-9-5-3-6-10(11(9)17)7-13-12-14-8-15-16-12/h2-3,5-8,17H,1,4H2,(H,14,15,16)/b13-7+
InChIKeyOJTNMXIZFRXHDR-NTUHNPAUSA-N
MW228.26 g/mol
LogP1.99
Rot. Bonds4

About 2-prop-2-enyl-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol

2-prop-2-enyl-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol (PubChem CID 135449552) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is 2-prop-2-enyl-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol.

Molecular Properties

Compound Name2-prop-2-enyl-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
PubChem CID135449552
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name2-prop-2-enyl-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
SMILESC=CCc1cccc(/C=N/c2ncn[nH]2)c1O
InChIInChI=1S/C12H12N4O/c1-2-4-9-5-3-6-10(11(9)17)7-13-12-14-8-15-16-12/h2-3,5-8,17H,1,4H2,(H,14,15,16)/b13-7+
InChIKeyOJTNMXIZFRXHDR-NTUHNPAUSA-N
XLogP1.99
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-(2-Hydroxybenzylideneamino)-4H-1,2,4-triazole
CID 135478834
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
2-bromo-6-[(E)-(1H-1,2,4-triazol-3-ylimino)methyl]phenol
CID 135635856
2-[(4H-1,2,4-triazol-4-ylamino)methyl]phenol
CID 661455
2-(prop-2-en-1-yl)-6-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135449590
4-Methyl-2-([1,2,4]triazol-4-ylaminomethyl)-phenol
CID 1079724
2-[(E)-(1H-1,2,4-Triazol-5-ylimino)methyl]phenol
CID 135408690
2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,4-diol
CID 139202207
4-chloro-2-[(Z)-1H-1,2,4-triazol-5-yliminomethyl]phenol
CID 156013556

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The IUPAC name of 2-prop-2-enyl-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol (CID 135449552) is 2-prop-2-enyl-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol.
What is the SMILES notation for 2-prop-2-enyl-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The canonical SMILES for 2-prop-2-enyl-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol is C=CCc1cccc(/C=N/c2ncn[nH]2)c1O.
What is the InChIKey of 2-prop-2-enyl-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The InChIKey is OJTNMXIZFRXHDR-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H12N4O/c1-2-4-9-5-3-6-10(11(9)17)7-13-12-14-8-15-16-12/h2-3,5-8,17H,1,4H2,(H,14,15,16)/b13-7+.
What are the key properties of 2-prop-2-enyl-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
2-prop-2-enyl-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol has a molecular weight of 228.26 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol is sourced from PubChem (CID 135449552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).