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

C15H12N4O2S — CID 137133352

IUPAC3-(4-hydroxyphenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(O)c2)cc1
InChIInChI=1S/C15H12N4O2S/c20-12-6-4-11(5-7-12)14-17-18-15(22)19(14)16-9-10-2-1-3-13(21)8-10/h1-9,20-21H,(H,18,22)/b16-9+
InChIKeySTOLNHQCLNIHML-CXUHLZMHSA-N
MW312.35 g/mol
LogP2.90
Rot. Bonds3

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

3-(4-hydroxyphenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 137133352) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID137133352
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name3-(4-hydroxyphenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(O)c2)cc1
InChIInChI=1S/C15H12N4O2S/c20-12-6-4-11(5-7-12)14-17-18-15(22)19(14)16-9-10-2-1-3-13(21)8-10/h1-9,20-21H,(H,18,22)/b16-9+
InChIKeySTOLNHQCLNIHML-CXUHLZMHSA-N
XLogP2.90
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-hydroxyphenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-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 3-(4-hydroxyphenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-hydroxyphenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 137133352) is 3-(4-hydroxyphenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-hydroxyphenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-hydroxyphenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(O)c2)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is STOLNHQCLNIHML-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H12N4O2S/c20-12-6-4-11(5-7-12)14-17-18-15(22)19(14)16-9-10-2-1-3-13(21)8-10/h1-9,20-21H,(H,18,22)/b16-9+.
What are the key properties of 3-(4-hydroxyphenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-hydroxyphenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 312.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 137133352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).