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

C20H28N4OS — CID 135575985

IUPAC3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1cc(/C=N/n2c(C3CC3)n[nH]c2=S)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H28N4OS/c1-19(2,3)14-9-12(10-15(16(14)25)20(4,5)6)11-21-24-17(13-7-8-13)22-23-18(24)26/h9-11,13,25H,7-8H2,1-6H3,(H,23,26)/b21-11+
InChIKeyDUNPJRGZMNGOJV-SRZZPIQSSA-N
MW372.54 g/mol
LogP5.00
Rot. Bonds3

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

3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135575985) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135575985
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1cc(/C=N/n2c(C3CC3)n[nH]c2=S)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H28N4OS/c1-19(2,3)14-9-12(10-15(16(14)25)20(4,5)6)11-21-24-17(13-7-8-13)22-23-18(24)26/h9-11,13,25H,7-8H2,1-6H3,(H,23,26)/b21-11+
InChIKeyDUNPJRGZMNGOJV-SRZZPIQSSA-N
XLogP5.00
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.54
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135575991
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136874007
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 136873806
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 136874113
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873871
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 136873847
3-cyclopropyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358177
3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1416894
3-tert-butyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733381
4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731227
4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9357896
3-cyclohexyl-4-[(E)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858327

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135575985) is 3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CC(C)(C)c1cc(/C=N/n2c(C3CC3)n[nH]c2=S)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is DUNPJRGZMNGOJV-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-19(2,3)14-9-12(10-15(16(14)25)20(4,5)6)11-21-24-17(13-7-8-13)22-23-18(24)26/h9-11,13,25H,7-8H2,1-6H3,(H,23,26)/b21-11+.
What are the key properties of 3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 372.54 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135575985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).