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

C11H9F3N4O2S — CID 6858452

IUPAC4-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(C(F)(F)F)n[nH]c2=S)cc1O
InChIInChI=1S/C11H9F3N4O2S/c1-20-8-3-2-6(4-7(8)19)5-15-18-9(11(12,13)14)16-17-10(18)21/h2-5,19H,1H3,(H,17,21)/b15-5+
InChIKeyZIYNKKNAQUMLPF-PJQLUOCWSA-N
MW318.28 g/mol
LogP2.56
Rot. Bonds3

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

4-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6858452) has the molecular formula C11H9F3N4O2S and a molecular weight of 318.28 g/mol. Its IUPAC name is 4-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID6858452
Molecular FormulaC11H9F3N4O2S
Molecular Weight318.28 g/mol
Exact Mass318.04
IUPAC Name4-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(C(F)(F)F)n[nH]c2=S)cc1O
InChIInChI=1S/C11H9F3N4O2S/c1-20-8-3-2-6(4-7(8)19)5-15-18-9(11(12,13)14)16-17-10(18)21/h2-5,19H,1H3,(H,17,21)/b15-5+
InChIKeyZIYNKKNAQUMLPF-PJQLUOCWSA-N
XLogP2.56
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 6858452) is 4-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N/n2c(C(F)(F)F)n[nH]c2=S)cc1O.
What is the InChIKey of 4-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZIYNKKNAQUMLPF-PJQLUOCWSA-N. The full InChI is InChI=1S/C11H9F3N4O2S/c1-20-8-3-2-6(4-7(8)19)5-15-18-9(11(12,13)14)16-17-10(18)21/h2-5,19H,1H3,(H,17,21)/b15-5+.
What are the key properties of 4-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 318.28 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).