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

C16H24N4OS — CID 135464140

IUPAC4-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1cc(-c2n[nH]c(=S)n2N)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H24N4OS/c1-15(2,3)10-7-9(13-18-19-14(22)20(13)17)8-11(12(10)21)16(4,5)6/h7-8,21H,17H2,1-6H3,(H,19,22)
InChIKeyGQGWDAKKWQKABA-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.62
Rot. Bonds1

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

4-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135464140) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is 4-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135464140
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name4-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1cc(-c2n[nH]c(=S)n2N)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H24N4OS/c1-15(2,3)10-7-9(13-18-19-14(22)20(13)17)8-11(12(10)21)16(4,5)6/h7-8,21H,17H2,1-6H3,(H,19,22)
InChIKeyGQGWDAKKWQKABA-UHFFFAOYSA-N
XLogP3.62
TPSA79.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 135464140) is 4-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is CC(C)(C)c1cc(-c2n[nH]c(=S)n2N)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GQGWDAKKWQKABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-15(2,3)10-7-9(13-18-19-14(22)20(13)17)8-11(12(10)21)16(4,5)6/h7-8,21H,17H2,1-6H3,(H,19,22).
What are the key properties of 4-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 320.46 g/mol, XLogP of 3.62, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135464140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).