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

C18H17FN4O3S2 — CID 18524231

IUPAC4-(4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)cc1)N1CCOCC1
InChIInChI=1S/C18H17FN4O3S2/c19-14-3-5-15(6-4-14)23-17(20-21-18(23)27)13-1-7-16(8-2-13)28(24,25)22-9-11-26-12-10-22/h1-8H,9-12H2,(H,21,27)
InChIKeyANMBWYMOKKDSRL-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.76
Rot. Bonds4

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

4-(4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 18524231) has the molecular formula C18H17FN4O3S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID18524231
Molecular FormulaC18H17FN4O3S2
Molecular Weight420.49 g/mol
Exact Mass420.07
IUPAC Name4-(4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)cc1)N1CCOCC1
InChIInChI=1S/C18H17FN4O3S2/c19-14-3-5-15(6-4-14)23-17(20-21-18(23)27)13-1-7-16(8-2-13)28(24,25)22-9-11-26-12-10-22/h1-8H,9-12H2,(H,21,27)
InChIKeyANMBWYMOKKDSRL-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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Related Compounds

4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
CID 18523941
N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 4188694
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 27125800
3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470278
1-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 648905
4-[1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine
CID 22579045
4-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-yl]sulfonylmorpholine
CID 9281205
6-(4-fluorophenyl)-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]pyridazin-3-amine
CID 108775128
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 2999407
3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 3803772
[2-(4-fluorophenyl)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2352525

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione (CID 18524231) is 4-(4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione is O=S(=O)(c1ccc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)cc1)N1CCOCC1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ANMBWYMOKKDSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S2/c19-14-3-5-15(6-4-14)23-17(20-21-18(23)27)13-1-7-16(8-2-13)28(24,25)22-9-11-26-12-10-22/h1-8H,9-12H2,(H,21,27).
What are the key properties of 4-(4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
4-(4-fluorophenyl)-3-(4-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-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 18524231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).