5-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1,2,4-triazolidine-3-thione

C16H17N3O2S — CID 123629005

IUPAC5-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1,2,4-triazolidine-3-thione
SMILESCCc1ccccc1N1C(=S)NNC1c1ccc(O)cc1O
InChIInChI=1S/C16H17N3O2S/c1-2-10-5-3-4-6-13(10)19-15(17-18-16(19)22)12-8-7-11(20)9-14(12)21/h3-9,15,17,20-21H,2H2,1H3,(H,18,22)
InChIKeyFOPQFOWOWWPTKB-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.56
Rot. Bonds3

About 5-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1,2,4-triazolidine-3-thione

5-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1,2,4-triazolidine-3-thione (PubChem CID 123629005) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 5-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1,2,4-triazolidine-3-thione
PubChem CID123629005
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name5-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1,2,4-triazolidine-3-thione
SMILESCCc1ccccc1N1C(=S)NNC1c1ccc(O)cc1O
InChIInChI=1S/C16H17N3O2S/c1-2-10-5-3-4-6-13(10)19-15(17-18-16(19)22)12-8-7-11(20)9-14(12)21/h3-9,15,17,20-21H,2H2,1H3,(H,18,22)
InChIKeyFOPQFOWOWWPTKB-UHFFFAOYSA-N
XLogP2.56
TPSA67.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1,2,4-triazolidine-3-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 5-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1,2,4-triazolidine-3-thione (CID 123629005) is 5-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1,2,4-triazolidine-3-thione is CCc1ccccc1N1C(=S)NNC1c1ccc(O)cc1O.
What is the InChIKey of 5-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1,2,4-triazolidine-3-thione?
The InChIKey is FOPQFOWOWWPTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-2-10-5-3-4-6-13(10)19-15(17-18-16(19)22)12-8-7-11(20)9-14(12)21/h3-9,15,17,20-21H,2H2,1H3,(H,18,22).
What are the key properties of 5-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1,2,4-triazolidine-3-thione?
5-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1,2,4-triazolidine-3-thione has a molecular weight of 315.40 g/mol, XLogP of 2.56, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 123629005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).