2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylmethyl)phenol

C17H25N3O — CID 150469042

IUPAC2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylmethyl)phenol
SMILESCC(C)(C)c1cc(Cc2ncn[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H25N3O/c1-16(2,3)12-7-11(9-14-18-10-19-20-14)8-13(15(12)21)17(4,5)6/h7-8,10,21H,9H2,1-6H3,(H,18,19,20)
InChIKeyHRKCJAUDEYRPHI-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.70
Rot. Bonds2

About 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylmethyl)phenol

2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylmethyl)phenol (PubChem CID 150469042) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylmethyl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylmethyl)phenol
PubChem CID150469042
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylmethyl)phenol
SMILESCC(C)(C)c1cc(Cc2ncn[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H25N3O/c1-16(2,3)12-7-11(9-14-18-10-19-20-14)8-13(15(12)21)17(4,5)6/h7-8,10,21H,9H2,1-6H3,(H,18,19,20)
InChIKeyHRKCJAUDEYRPHI-UHFFFAOYSA-N
XLogP3.70
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-Amino-4H-[1,2,4]triazol-3-yl)-2,6-di-tert-butyl-phenol
CID 135492399
2-[3-[3-Methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)phenol
CID 177382143
2-(2,4-difluorophenyl)-5,5,6,7,7,7-hexafluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)heptan-2-ol
CID 88204228
4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-phenylethyl]phenol
CID 50954890
4-[(4-hydroxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile
CID 19003589
4-[2-(4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzonitrile
CID 19003613
4-[(2-hydroxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]benzonitrile
CID 19003626
2,6-Ditert-butyl-4-(1,3,5-triazin-2-ylmethyl)phenol
CID 20448580
4-(1H-1,2,4-triazol-5-ylmethyl)phenol
CID 53750596
1-(2-methoxyphenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol
CID 70550144
3-methyl-4-[4-(1H-1,2,4-triazol-5-yl)butyl]phenol
CID 85849576
N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-3-methylbutanamide
CID 87606918

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylmethyl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylmethyl)phenol (CID 150469042) is 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylmethyl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylmethyl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylmethyl)phenol is CC(C)(C)c1cc(Cc2ncn[nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylmethyl)phenol?
The InChIKey is HRKCJAUDEYRPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-16(2,3)12-7-11(9-14-18-10-19-20-14)8-13(15(12)21)17(4,5)6/h7-8,10,21H,9H2,1-6H3,(H,18,19,20).
What are the key properties of 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylmethyl)phenol?
2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylmethyl)phenol has a molecular weight of 287.41 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylmethyl)phenol is sourced from PubChem (CID 150469042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).