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

C16H14N4O3S — CID 135650969

IUPAC4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C16H14N4O3S/c21-12-7-6-11(14(22)8-12)9-17-20-15(18-19-16(20)24)10-23-13-4-2-1-3-5-13/h1-9,21-22H,10H2,(H,19,24)/b17-9+
InChIKeyLEFKNTNPVQINPW-RQZCQDPDSA-N
MW342.38 g/mol
LogP2.81
Rot. Bonds5

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

4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135650969) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID135650969
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C16H14N4O3S/c21-12-7-6-11(14(22)8-12)9-17-20-15(18-19-16(20)24)10-23-13-4-2-1-3-5-13/h1-9,21-22H,10H2,(H,19,24)/b17-9+
InChIKeyLEFKNTNPVQINPW-RQZCQDPDSA-N
XLogP2.81
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-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)-(2,4-dihydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 135650969) is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is Oc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c(O)c1.
What is the InChIKey of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LEFKNTNPVQINPW-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H14N4O3S/c21-12-7-6-11(14(22)8-12)9-17-20-15(18-19-16(20)24)10-23-13-4-2-1-3-5-13/h1-9,21-22H,10H2,(H,19,24)/b17-9+.
What are the key properties of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 342.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135650969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).