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

C16H23N3OS — CID 135492437

IUPAC5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(C)(C)c1cc(-c2nc(=S)[nH][nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H23N3OS/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)
InChIKeyYSLYPPCFHJDTPY-UHFFFAOYSA-N
MW305.45 g/mol
LogP4.43
Rot. Bonds1

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

5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 135492437) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID135492437
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(C)(C)c1cc(-c2nc(=S)[nH][nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H23N3OS/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)
InChIKeyYSLYPPCFHJDTPY-UHFFFAOYSA-N
XLogP4.43
TPSA64.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dihydro-5-(4-hydroxyphenyl)-3H-1,2,4-triazole-3-thione
CID 689100
5-[2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-vinyl]-2,4-dihydro-[1,2,4]triazole-3-thione
CID 135543596
2-(5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol
CID 693307
3-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-4H-[1,2,4]oxadiazole-5-thione
CID 135511901
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]-3H-1,2,4-triazole-3-thione
CID 135786537
N'-amino-3,5-ditert-butyl-N,4-dihydroxybenzenecarboximidamide
CID 135400941
2,6-Bis(tert-butyl)-4-((hydroxyamino)iminomethyl)phenol
CID 135699520
5-(2-Fluoro-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 136751658
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 19776193
(3,5-Di-tert-butyl-4-hydroxybenzyl)-3-mercapto-1,2,4-triazole
CID 53856598

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 135492437) is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is CC(C)(C)c1cc(-c2nc(=S)[nH][nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is YSLYPPCFHJDTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/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 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 305.45 g/mol, XLogP of 4.43, 1 rotatable bonds, 3 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-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 135492437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).