4-(4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione

C18H17FN4O3S2 — CID 2357215

IUPAC4-(4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1cccc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)c1)N1CCOCC1
InChIInChI=1S/C18H17FN4O3S2/c19-14-4-6-15(7-5-14)23-17(20-21-18(23)27)13-2-1-3-16(12-13)28(24,25)22-8-10-26-11-9-22/h1-7,12H,8-11H2,(H,21,27)
InChIKeyZVGWXDYLLFRYTH-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.76
Rot. Bonds4

About 4-(4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione

4-(4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2357215) has the molecular formula C18H17FN4O3S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2357215
Molecular FormulaC18H17FN4O3S2
Molecular Weight420.49 g/mol
Exact Mass420.07
IUPAC Name4-(4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1cccc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)c1)N1CCOCC1
InChIInChI=1S/C18H17FN4O3S2/c19-14-4-6-15(7-5-14)23-17(20-21-18(23)27)13-2-1-3-16(12-13)28(24,25)22-8-10-26-11-9-22/h1-7,12H,8-11H2,(H,21,27)
InChIKeyZVGWXDYLLFRYTH-UHFFFAOYSA-N
XLogP2.76
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione (CID 2357215) is 4-(4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione is O=S(=O)(c1cccc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)c1)N1CCOCC1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZVGWXDYLLFRYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S2/c19-14-4-6-15(7-5-14)23-17(20-21-18(23)27)13-2-1-3-16(12-13)28(24,25)22-8-10-26-11-9-22/h1-7,12H,8-11H2,(H,21,27).
What are the key properties of 4-(4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
4-(4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 420.49 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2357215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).