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

C17H25N3O2 — CID 135518172

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n[nH]c1=O
InChIInChI=1S/C17H25N3O2/c1-16(2,3)11-8-10(14-18-19-15(22)20(14)7)9-12(13(11)21)17(4,5)6/h8-9,21H,1-7H3,(H,19,22)
InChIKeyDHQLHVAELPYISS-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.08
Rot. Bonds1

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

3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 135518172) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID135518172
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n[nH]c1=O
InChIInChI=1S/C17H25N3O2/c1-16(2,3)11-8-10(14-18-19-15(22)20(14)7)9-12(13(11)21)17(4,5)6/h8-9,21H,1-7H3,(H,19,22)
InChIKeyDHQLHVAELPYISS-UHFFFAOYSA-N
XLogP3.08
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one (CID 135518172) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n[nH]c1=O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is DHQLHVAELPYISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-16(2,3)11-8-10(14-18-19-15(22)20(14)7)9-12(13(11)21)17(4,5)6/h8-9,21H,1-7H3,(H,19,22).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 303.41 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135518172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).