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

C17H24N4O — CID 828179

IUPAC2,6-ditert-butyl-4-(1,2,4-triazol-1-yliminomethyl)phenol
SMILESCC(C)(C)c1cc(C=Nn2cncn2)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
InChIKeyVPPLWRHVAWRPIX-UHFFFAOYSA-N
MW300.41 g/mol
LogP3.46
Rot. Bonds2

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

2,6-ditert-butyl-4-(1,2,4-triazol-1-yliminomethyl)phenol (PubChem CID 828179) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(1,2,4-triazol-1-yliminomethyl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(1,2,4-triazol-1-yliminomethyl)phenol
PubChem CID828179
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name2,6-ditert-butyl-4-(1,2,4-triazol-1-yliminomethyl)phenol
SMILESCC(C)(C)c1cc(C=Nn2cncn2)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
InChIKeyVPPLWRHVAWRPIX-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(1,2,4-triazol-1-yliminomethyl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(1,2,4-triazol-1-yliminomethyl)phenol (CID 828179) is 2,6-ditert-butyl-4-(1,2,4-triazol-1-yliminomethyl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(1,2,4-triazol-1-yliminomethyl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(1,2,4-triazol-1-yliminomethyl)phenol is CC(C)(C)c1cc(C=Nn2cncn2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-(1,2,4-triazol-1-yliminomethyl)phenol?
The InChIKey is VPPLWRHVAWRPIX-UHFFFAOYSA-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.
What are the key properties of 2,6-ditert-butyl-4-(1,2,4-triazol-1-yliminomethyl)phenol?
2,6-ditert-butyl-4-(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-(1,2,4-triazol-1-yliminomethyl)phenol is sourced from PubChem (CID 828179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).