4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione

C22H19N3O2S — CID 162425186

IUPAC4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(CCn2c(-c3cccc(-c4ccccc4)c3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C22H19N3O2S/c26-19-10-9-16(20(27)14-19)11-12-25-21(23-24-22(25)28)18-8-4-7-17(13-18)15-5-2-1-3-6-15/h1-10,13-14,26-27H,11-12H2,(H,24,28)
InChIKeyOAODUBUEHHPRJT-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.93
Rot. Bonds5

About 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione

4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 162425186) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID162425186
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(CCn2c(-c3cccc(-c4ccccc4)c3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C22H19N3O2S/c26-19-10-9-16(20(27)14-19)11-12-25-21(23-24-22(25)28)18-8-4-7-17(13-18)15-5-2-1-3-6-15/h1-10,13-14,26-27H,11-12H2,(H,24,28)
InChIKeyOAODUBUEHHPRJT-UHFFFAOYSA-N
XLogP4.93
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-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-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione (CID 162425186) is 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione is Oc1ccc(CCn2c(-c3cccc(-c4ccccc4)c3)n[nH]c2=S)c(O)c1.
What is the InChIKey of 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OAODUBUEHHPRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c26-19-10-9-16(20(27)14-19)11-12-25-21(23-24-22(25)28)18-8-4-7-17(13-18)15-5-2-1-3-6-15/h1-10,13-14,26-27H,11-12H2,(H,24,28).
What are the key properties of 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione?
4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 389.48 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162425186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).