4-(5-methyl-2-octan-2-yl-1,2,4-triazol-3-yl)phenol

C17H25N3O — CID 136783182

IUPAC4-(5-methyl-2-octan-2-yl-1,2,4-triazol-3-yl)phenol
SMILESCCCCCCC(C)n1nc(C)nc1-c1ccc(O)cc1
InChIInChI=1S/C17H25N3O/c1-4-5-6-7-8-13(2)20-17(18-14(3)19-20)15-9-11-16(21)12-10-15/h9-13,21H,4-8H2,1-3H3
InChIKeyLHQCTEVHAYVTMI-UHFFFAOYSA-N
MW287.41 g/mol
LogP4.49
Rot. Bonds7

About 4-(5-methyl-2-octan-2-yl-1,2,4-triazol-3-yl)phenol

4-(5-methyl-2-octan-2-yl-1,2,4-triazol-3-yl)phenol (PubChem CID 136783182) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-(5-methyl-2-octan-2-yl-1,2,4-triazol-3-yl)phenol.

Molecular Properties

Compound Name4-(5-methyl-2-octan-2-yl-1,2,4-triazol-3-yl)phenol
PubChem CID136783182
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name4-(5-methyl-2-octan-2-yl-1,2,4-triazol-3-yl)phenol
SMILESCCCCCCC(C)n1nc(C)nc1-c1ccc(O)cc1
InChIInChI=1S/C17H25N3O/c1-4-5-6-7-8-13(2)20-17(18-14(3)19-20)15-9-11-16(21)12-10-15/h9-13,21H,4-8H2,1-3H3
InChIKeyLHQCTEVHAYVTMI-UHFFFAOYSA-N
XLogP4.49
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-2-octan-2-yl-1,2,4-triazol-3-yl)phenol?
The IUPAC name of 4-(5-methyl-2-octan-2-yl-1,2,4-triazol-3-yl)phenol (CID 136783182) is 4-(5-methyl-2-octan-2-yl-1,2,4-triazol-3-yl)phenol.
What is the SMILES notation for 4-(5-methyl-2-octan-2-yl-1,2,4-triazol-3-yl)phenol?
The canonical SMILES for 4-(5-methyl-2-octan-2-yl-1,2,4-triazol-3-yl)phenol is CCCCCCC(C)n1nc(C)nc1-c1ccc(O)cc1.
What is the InChIKey of 4-(5-methyl-2-octan-2-yl-1,2,4-triazol-3-yl)phenol?
The InChIKey is LHQCTEVHAYVTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-4-5-6-7-8-13(2)20-17(18-14(3)19-20)15-9-11-16(21)12-10-15/h9-13,21H,4-8H2,1-3H3.
What are the key properties of 4-(5-methyl-2-octan-2-yl-1,2,4-triazol-3-yl)phenol?
4-(5-methyl-2-octan-2-yl-1,2,4-triazol-3-yl)phenol has a molecular weight of 287.41 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2-octan-2-yl-1,2,4-triazol-3-yl)phenol is sourced from PubChem (CID 136783182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).