2,6-ditert-butyl-4-[(E)-1,2,4-triazol-1-yliminomethyl]phenol

C17H24N4O — CID 135719976

IUPAC2,6-ditert-butyl-4-[(E)-1,2,4-triazol-1-yliminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/n2cncn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H24N4O/c1-16(2,3)13-7-12(9-19-21-11-18-10-20-21)8-14(15(13)22)17(4,5)6/h7-11,22H,1-6H3/b19-9+
InChIKeyVPPLWRHVAWRPIX-DJKKODMXSA-N
MW300.41 g/mol
LogP3.46
Rot. Bonds2

About 2,6-ditert-butyl-4-[(E)-1,2,4-triazol-1-yliminomethyl]phenol

2,6-ditert-butyl-4-[(E)-1,2,4-triazol-1-yliminomethyl]phenol (PubChem CID 135719976) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-1,2,4-triazol-1-yliminomethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-1,2,4-triazol-1-yliminomethyl]phenol
PubChem CID135719976
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name2,6-ditert-butyl-4-[(E)-1,2,4-triazol-1-yliminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/n2cncn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H24N4O/c1-16(2,3)13-7-12(9-19-21-11-18-10-20-21)8-14(15(13)22)17(4,5)6/h7-11,22H,1-6H3/b19-9+
InChIKeyVPPLWRHVAWRPIX-DJKKODMXSA-N
XLogP3.46
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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
Phenol, 4-[(4H-1,2,4-triazol-4-ylimino)methyl]-
CID 135400472
2-(prop-2-en-1-yl)-6-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135449590
4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]benzene-1,3-diol
CID 135400284
2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,4-diol
CID 139202207
2,5-ditert-butyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
CID 156020261
3-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 5332320
(E)-2-(((1H-1,2,4-triazol-3-yl)imino)methyl)-6-allylphenol
CID 135449552
Phenol, 2,6-bis(1,1-dimethylethyl)-4-(7-methyl-7H-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazin-6-yl)-
CID 3088383
2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,3,5-triol
CID 137169173

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(E)-1,2,4-triazol-1-yliminomethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-1,2,4-triazol-1-yliminomethyl]phenol (CID 135719976) is 2,6-ditert-butyl-4-[(E)-1,2,4-triazol-1-yliminomethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-1,2,4-triazol-1-yliminomethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-1,2,4-triazol-1-yliminomethyl]phenol is CC(C)(C)c1cc(/C=N/n2cncn2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-1,2,4-triazol-1-yliminomethyl]phenol?
The InChIKey is VPPLWRHVAWRPIX-DJKKODMXSA-N. The full InChI is InChI=1S/C17H24N4O/c1-16(2,3)13-7-12(9-19-21-11-18-10-20-21)8-14(15(13)22)17(4,5)6/h7-11,22H,1-6H3/b19-9+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-1,2,4-triazol-1-yliminomethyl]phenol?
2,6-ditert-butyl-4-[(E)-1,2,4-triazol-1-yliminomethyl]phenol has a molecular weight of 300.41 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-1,2,4-triazol-1-yliminomethyl]phenol is sourced from PubChem (CID 135719976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).