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

C21H30N4O2S — CID 136874007

IUPAC4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1cc(/C=N\n2c(C3CCCO3)n[nH]c2=S)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H30N4O2S/c1-20(2,3)14-10-13(11-15(17(14)26)21(4,5)6)12-22-25-18(23-24-19(25)28)16-8-7-9-27-16/h10-12,16,26H,7-9H2,1-6H3,(H,24,28)/b22-12-
InChIKeyPWKFANPWLUDHOF-UUYOSTAYSA-N
MW402.56 g/mol
LogP4.97
Rot. Bonds3

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

4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 136874007) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID136874007
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1cc(/C=N\n2c(C3CCCO3)n[nH]c2=S)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H30N4O2S/c1-20(2,3)14-10-13(11-15(17(14)26)21(4,5)6)12-22-25-18(23-24-19(25)28)16-8-7-9-27-16/h10-12,16,26H,7-9H2,1-6H3,(H,24,28)/b22-12-
InChIKeyPWKFANPWLUDHOF-UUYOSTAYSA-N
XLogP4.97
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731227
3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135575985
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731296
4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520624
4-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 9155397
4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136874005
4-[(Z)-furan-2-ylmethylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520789
4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731303
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-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731312
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873871

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione (CID 136874007) is 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione is CC(C)(C)c1cc(/C=N\n2c(C3CCCO3)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-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PWKFANPWLUDHOF-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-20(2,3)14-10-13(11-15(17(14)26)21(4,5)6)12-22-25-18(23-24-19(25)28)16-8-7-9-27-16/h10-12,16,26H,7-9H2,1-6H3,(H,24,28)/b22-12-.
What are the key properties of 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 402.56 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136874007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).