4-tert-butyl-2-(1,2,4-triazol-4-yl)phenol

C12H15N3O — CID 50975534

IUPAC4-tert-butyl-2-(1,2,4-triazol-4-yl)phenol
SMILESCC(C)(C)c1ccc(O)c(-n2cnnc2)c1
InChIInChI=1S/C12H15N3O/c1-12(2,3)9-4-5-11(16)10(6-9)15-7-13-14-8-15/h4-8,16H,1-3H3
InChIKeyHCRXIXPXMZASPX-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.27
Rot. Bonds1

About 4-tert-butyl-2-(1,2,4-triazol-4-yl)phenol

4-tert-butyl-2-(1,2,4-triazol-4-yl)phenol (PubChem CID 50975534) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-tert-butyl-2-(1,2,4-triazol-4-yl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-(1,2,4-triazol-4-yl)phenol
PubChem CID50975534
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name4-tert-butyl-2-(1,2,4-triazol-4-yl)phenol
SMILESCC(C)(C)c1ccc(O)c(-n2cnnc2)c1
InChIInChI=1S/C12H15N3O/c1-12(2,3)9-4-5-11(16)10(6-9)15-7-13-14-8-15/h4-8,16H,1-3H3
InChIKeyHCRXIXPXMZASPX-UHFFFAOYSA-N
XLogP2.27
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(1,2,4-triazol-4-yl)phenol?
The IUPAC name of 4-tert-butyl-2-(1,2,4-triazol-4-yl)phenol (CID 50975534) is 4-tert-butyl-2-(1,2,4-triazol-4-yl)phenol.
What is the SMILES notation for 4-tert-butyl-2-(1,2,4-triazol-4-yl)phenol?
The canonical SMILES for 4-tert-butyl-2-(1,2,4-triazol-4-yl)phenol is CC(C)(C)c1ccc(O)c(-n2cnnc2)c1.
What is the InChIKey of 4-tert-butyl-2-(1,2,4-triazol-4-yl)phenol?
The InChIKey is HCRXIXPXMZASPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-12(2,3)9-4-5-11(16)10(6-9)15-7-13-14-8-15/h4-8,16H,1-3H3.
What are the key properties of 4-tert-butyl-2-(1,2,4-triazol-4-yl)phenol?
4-tert-butyl-2-(1,2,4-triazol-4-yl)phenol has a molecular weight of 217.27 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(1,2,4-triazol-4-yl)phenol is sourced from PubChem (CID 50975534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).