3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one

C16H23N3O2 — CID 135407154

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)c1cc(-c2n[nH]c(=O)[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H23N3O2/c1-15(2,3)10-7-9(13-17-14(21)19-18-13)8-11(12(10)20)16(4,5)6/h7-8,20H,1-6H3,(H2,17,18,19,21)
InChIKeyRATUQWLTDDJCRS-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.07
Rot. Bonds1

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135407154) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135407154
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)c1cc(-c2n[nH]c(=O)[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H23N3O2/c1-15(2,3)10-7-9(13-17-14(21)19-18-13)8-11(12(10)20)16(4,5)6/h7-8,20H,1-6H3,(H2,17,18,19,21)
InChIKeyRATUQWLTDDJCRS-UHFFFAOYSA-N
XLogP3.07
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-[1,2,4]thiadiazol-5-ol
CID 135411265
3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl-1,2,4-oxadiazol-5(4H)-one
CID 135432852
5-[2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-vinyl]-2,4-dihydro-[1,2,4]triazol-3-one
CID 135433891
4-Amino-5-(3,5-di-tert-butyl-4-hydroxy-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione
CID 135464140
5-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-4-methyl-2,4-dihydro-[1,2,4]triazole-3-thione
CID 135511921
5-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2,4-dihydro-4-methyl-3H-1,2,4-triazol-3-one
CID 135518172
5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-ol
CID 135818619
4-amino-3-(4-hydroxyphenyl)-1H-1,2,4-triazol-5-one
CID 136643467
5-(3,5-Di-tert-butyl-4-hydroxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 168326560
5-(2-fluoro-4-hydroxy-5-methylphenyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 162631368
5-(4-Oxocyclohexa-2,5-dien-1-ylidene)-1,2,4-triazolidin-3-one
CID 135957065
5-[2-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]ethenyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 136147091

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 135407154) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one is CC(C)(C)c1cc(-c2n[nH]c(=O)[nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is RATUQWLTDDJCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-15(2,3)10-7-9(13-17-14(21)19-18-13)8-11(12(10)20)16(4,5)6/h7-8,20H,1-6H3,(H2,17,18,19,21).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 289.38 g/mol, XLogP of 3.07, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135407154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).