3-(3-morpholin-4-ylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

C19H17F3N4O3S2 — CID 2346378

IUPAC3-(3-morpholin-4-ylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1cccc(-c2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)c1)N1CCOCC1
InChIInChI=1S/C19H17F3N4O3S2/c20-19(21,22)14-4-2-5-15(12-14)26-17(23-24-18(26)30)13-3-1-6-16(11-13)31(27,28)25-7-9-29-10-8-25/h1-6,11-12H,7-10H2,(H,24,30)
InChIKeyZINLRSJYDPEMAJ-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.64
Rot. Bonds4

About 3-(3-morpholin-4-ylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

3-(3-morpholin-4-ylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2346378) has the molecular formula C19H17F3N4O3S2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 3-(3-morpholin-4-ylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-morpholin-4-ylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID2346378
Molecular FormulaC19H17F3N4O3S2
Molecular Weight470.50 g/mol
Exact Mass470.07
IUPAC Name3-(3-morpholin-4-ylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1cccc(-c2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)c1)N1CCOCC1
InChIInChI=1S/C19H17F3N4O3S2/c20-19(21,22)14-4-2-5-15(12-14)26-17(23-24-18(26)30)13-3-1-6-16(11-13)31(27,28)25-7-9-29-10-8-25/h1-6,11-12H,7-10H2,(H,24,30)
InChIKeyZINLRSJYDPEMAJ-UHFFFAOYSA-N
XLogP3.64
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3-morpholin-4-ylsulfonylphenyl)-4-[3-(trifluoromethyl)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 3-(3-morpholin-4-ylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-morpholin-4-ylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 2346378) is 3-(3-morpholin-4-ylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-morpholin-4-ylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-morpholin-4-ylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is O=S(=O)(c1cccc(-c2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)c1)N1CCOCC1.
What is the InChIKey of 3-(3-morpholin-4-ylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZINLRSJYDPEMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3S2/c20-19(21,22)14-4-2-5-15(12-14)26-17(23-24-18(26)30)13-3-1-6-16(11-13)31(27,28)25-7-9-29-10-8-25/h1-6,11-12H,7-10H2,(H,24,30).
What are the key properties of 3-(3-morpholin-4-ylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
3-(3-morpholin-4-ylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 470.50 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-morpholin-4-ylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2346378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).