4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione

C16H15N3OS — CID 146562924

IUPAC4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(CCn2c(-c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H15N3OS/c20-14-8-6-12(7-9-14)10-11-19-15(17-18-16(19)21)13-4-2-1-3-5-13/h1-9,20H,10-11H2,(H,18,21)
InChIKeyVXEHYTTZIRUXJX-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.56
Rot. Bonds4

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

4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 146562924) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID146562924
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(CCn2c(-c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H15N3OS/c20-14-8-6-12(7-9-14)10-11-19-15(17-18-16(19)21)13-4-2-1-3-5-13/h1-9,20H,10-11H2,(H,18,21)
InChIKeyVXEHYTTZIRUXJX-UHFFFAOYSA-N
XLogP3.56
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-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-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 146562924) is 4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione is Oc1ccc(CCn2c(-c3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VXEHYTTZIRUXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c20-14-8-6-12(7-9-14)10-11-19-15(17-18-16(19)21)13-4-2-1-3-5-13/h1-9,20H,10-11H2,(H,18,21).
What are the key properties of 4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 297.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 146562924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).