5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,2-dihydro-1,2,4-triazole-3-thione

C18H25N3OS — CID 135543596

IUPAC5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(C)(C)c1cc(/C=C/c2nc(=S)[nH][nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H25N3OS/c1-17(2,3)12-9-11(7-8-14-19-16(23)21-20-14)10-13(15(12)22)18(4,5)6/h7-10,22H,1-6H3,(H2,19,20,21,23)/b8-7+
InChIKeyFXCBACOCGUARRM-BQYQJAHWSA-N
MW331.49 g/mol
LogP4.94
Rot. Bonds2

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

5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 135543596) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID135543596
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(C)(C)c1cc(/C=C/c2nc(=S)[nH][nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H25N3OS/c1-17(2,3)12-9-11(7-8-14-19-16(23)21-20-14)10-13(15(12)22)18(4,5)6/h7-10,22H,1-6H3,(H2,19,20,21,23)/b8-7+
InChIKeyFXCBACOCGUARRM-BQYQJAHWSA-N
XLogP4.94
TPSA64.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 135543596) is 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,2-dihydro-1,2,4-triazole-3-thione is CC(C)(C)c1cc(/C=C/c2nc(=S)[nH][nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is FXCBACOCGUARRM-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-17(2,3)12-9-11(7-8-14-19-16(23)21-20-14)10-13(15(12)22)18(4,5)6/h7-10,22H,1-6H3,(H2,19,20,21,23)/b8-7+.
What are the key properties of 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 331.49 g/mol, XLogP of 4.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 135543596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).