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

C18H23F3N4OS — CID 136874113

IUPAC4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1cc(/C=N\n2c(C(F)(F)F)n[nH]c2=S)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H23F3N4OS/c1-16(2,3)11-7-10(8-12(13(11)26)17(4,5)6)9-22-25-14(18(19,20)21)23-24-15(25)27/h7-9,26H,1-6H3,(H,24,27)/b22-9-
InChIKeySPWBFMULGJGXHJ-AFPJDJCSSA-N
MW400.47 g/mol
LogP5.14
Rot. Bonds2

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

4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 136874113) has the molecular formula C18H23F3N4OS and a molecular weight of 400.47 g/mol. Its IUPAC name is 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID136874113
Molecular FormulaC18H23F3N4OS
Molecular Weight400.47 g/mol
Exact Mass400.15
IUPAC Name4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1cc(/C=N\n2c(C(F)(F)F)n[nH]c2=S)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H23F3N4OS/c1-16(2,3)11-7-10(8-12(13(11)26)17(4,5)6)9-22-25-14(18(19,20)21)23-24-15(25)27/h7-9,26H,1-6H3,(H,24,27)/b22-9-
InChIKeySPWBFMULGJGXHJ-AFPJDJCSSA-N
XLogP5.14
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.14
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'}

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Related Compounds

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-propyl-1H-1,2,4-triazole-5-thione
CID 136873871
3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135575985
3-tert-butyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733381
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 136873847
4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 135576037
4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 5436450
4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 5395901
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136874007
4-[(3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 882234
4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 45145412
4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 1274952

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 136874113) is 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is CC(C)(C)c1cc(/C=N\n2c(C(F)(F)F)n[nH]c2=S)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SPWBFMULGJGXHJ-AFPJDJCSSA-N. The full InChI is InChI=1S/C18H23F3N4OS/c1-16(2,3)11-7-10(8-12(13(11)26)17(4,5)6)9-22-25-14(18(19,20)21)23-24-15(25)27/h7-9,26H,1-6H3,(H,24,27)/b22-9-.
What are the key properties of 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 400.47 g/mol, XLogP of 5.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136874113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).