4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

C12H11F3N4O2S — CID 135505304

IUPAC4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N/n2c(C(F)(F)F)n[nH]c2=S)ccc1O
InChIInChI=1S/C12H11F3N4O2S/c1-2-21-9-5-7(3-4-8(9)20)6-16-19-10(12(13,14)15)17-18-11(19)22/h3-6,20H,2H2,1H3,(H,18,22)/b16-6+
InChIKeyXDQHVQRTGOYWNW-OMCISZLKSA-N
MW332.31 g/mol
LogP2.95
Rot. Bonds4

About 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135505304) has the molecular formula C12H11F3N4O2S and a molecular weight of 332.31 g/mol. Its IUPAC name is 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID135505304
Molecular FormulaC12H11F3N4O2S
Molecular Weight332.31 g/mol
Exact Mass332.06
IUPAC Name4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N/n2c(C(F)(F)F)n[nH]c2=S)ccc1O
InChIInChI=1S/C12H11F3N4O2S/c1-2-21-9-5-7(3-4-8(9)20)6-16-19-10(12(13,14)15)17-18-11(19)22/h3-6,20H,2H2,1H3,(H,18,22)/b16-6+
InChIKeyXDQHVQRTGOYWNW-OMCISZLKSA-N
XLogP2.95
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.95
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

Hydrazinecarbothioamide, 2-[(4-hydroxy-3-methoxyphenyl)methylene]-
CID 135434842
Tyrosinase-IN-1
CID 137138791
4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6860825
4-{[(E)-3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino]-methyl}-2-methoxy-phenol
CID 135470813
2-((E)-{[3-mercapto-5-(phenoxymethyl)-4H-1,2,4-triazol-4-yl]imino}methyl)-6-methoxyphenol
CID 135613834
(4Z)-2-hydroxy-4-[[[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135650835
1-butyl-3-[[(E)-(5-ethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135676295
3-Hydroxy-4-Methoxybenzaldehyde Thiosemicarbazone
CID 6870649
2-methoxy-5-({[3-sulfanyl-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]imino}methyl)phenol
CID 6858452
Semicarbazide, 1-(4-hydroxy-3-methoxybenzylidene)-3-thio-
CID 135704545
4-{[4-(benzyloxy)-3-methoxybenzylidene]amino}-5-methyl-4H-1,2,4-triazole-3-thiol
CID 6898569
4-({4-[(4-fluorobenzyl)oxy]-3-methoxybenzylidene}amino)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 9586692

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 135505304) is 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is CCOc1cc(/C=N/n2c(C(F)(F)F)n[nH]c2=S)ccc1O.
What is the InChIKey of 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XDQHVQRTGOYWNW-OMCISZLKSA-N. The full InChI is InChI=1S/C12H11F3N4O2S/c1-2-21-9-5-7(3-4-8(9)20)6-16-19-10(12(13,14)15)17-18-11(19)22/h3-6,20H,2H2,1H3,(H,18,22)/b16-6+.
What are the key properties of 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 332.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135505304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).