4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

C15H11FN4O2S — CID 135651197

IUPAC4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(-c3ccc(F)cc3)n[nH]c2=S)cc1O
InChIInChI=1S/C15H11FN4O2S/c16-11-4-2-10(3-5-11)14-18-19-15(23)20(14)17-8-9-1-6-12(21)13(22)7-9/h1-8,21-22H,(H,19,23)/b17-8+
InChIKeyALRYTASSMJPOCU-CAOOACKPSA-N
MW330.34 g/mol
LogP3.04
Rot. Bonds3

About 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135651197) has the molecular formula C15H11FN4O2S and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135651197
Molecular FormulaC15H11FN4O2S
Molecular Weight330.34 g/mol
Exact Mass330.06
IUPAC Name4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(-c3ccc(F)cc3)n[nH]c2=S)cc1O
InChIInChI=1S/C15H11FN4O2S/c16-11-4-2-10(3-5-11)14-18-19-15(23)20(14)17-8-9-1-6-12(21)13(22)7-9/h1-8,21-22H,(H,19,23)/b17-8+
InChIKeyALRYTASSMJPOCU-CAOOACKPSA-N
XLogP3.04
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 135651197) is 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is Oc1ccc(/C=N/n2c(-c3ccc(F)cc3)n[nH]c2=S)cc1O.
What is the InChIKey of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ALRYTASSMJPOCU-CAOOACKPSA-N. The full InChI is InChI=1S/C15H11FN4O2S/c16-11-4-2-10(3-5-11)14-18-19-15(23)20(14)17-8-9-1-6-12(21)13(22)7-9/h1-8,21-22H,(H,19,23)/b17-8+.
What are the key properties of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 330.34 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135651197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).