2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

C17H25N3OS — CID 19776193

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1cc(Cn2cnc(=S)[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H25N3OS/c1-16(2,3)12-7-11(9-20-10-18-15(22)19-20)8-13(14(12)21)17(4,5)6/h7-8,10,21H,9H2,1-6H3,(H,19,22)
InChIKeyHMVHAASGOWGUIQ-UHFFFAOYSA-N
MW319.47 g/mol
LogP4.29
Rot. Bonds2

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

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 19776193) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID19776193
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1cc(Cn2cnc(=S)[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H25N3OS/c1-16(2,3)12-7-11(9-20-10-18-15(22)19-20)8-13(14(12)21)17(4,5)6/h7-8,10,21H,9H2,1-6H3,(H,19,22)
InChIKeyHMVHAASGOWGUIQ-UHFFFAOYSA-N
XLogP4.29
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 19776193) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is CC(C)(C)c1cc(Cn2cnc(=S)[nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is HMVHAASGOWGUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-16(2,3)12-7-11(9-20-10-18-15(22)19-20)8-13(14(12)21)17(4,5)6/h7-8,10,21H,9H2,1-6H3,(H,19,22).
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 319.47 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 19776193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).