5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-triazole-3-thione

C16H21N3OS — CID 135786537

IUPAC5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-triazole-3-thione
SMILESCC(C)(C)c1cc(C2=NC(=S)N=N2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H21N3OS/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
InChIKeyMTEPBLJNGUNHFU-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.48
Rot. Bonds1

About 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-triazole-3-thione

5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-triazole-3-thione (PubChem CID 135786537) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-triazole-3-thione
PubChem CID135786537
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-triazole-3-thione
SMILESCC(C)(C)c1cc(C2=NC(=S)N=N2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H21N3OS/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
InChIKeyMTEPBLJNGUNHFU-UHFFFAOYSA-N
XLogP4.48
TPSA57.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol
CID 142599441
benzene;2,6-ditert-butyl-4-phenylphenol
CID 175516792
2,6-ditert-butyl-4-(2,6-dimethylphenyl)phenol
CID 100914371
CID 135046337
CID 135046337
4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol
CID 141055802
4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol
CID 135492399
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2-bromo-4-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-6-tert-butylphenol
CID 2129750
5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazol-2-one
CID 135407197
2,6-ditert-butyl-4-(1,3-oxazol-4-yl)phenol
CID 173339981

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-triazole-3-thione (CID 135786537) is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-triazole-3-thione is CC(C)(C)c1cc(C2=NC(=S)N=N2)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-triazole-3-thione?
The InChIKey is MTEPBLJNGUNHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/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.
What are the key properties of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-triazole-3-thione?
5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-triazole-3-thione has a molecular weight of 303.43 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 135786537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).