4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione

C17H23FN5O2S2+ — CID 9244214

IUPAC4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
SMILESCc1nn(C[NH+]2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(=S)n1C1CC1
InChIInChI=1S/C17H22FN5O2S2/c1-13-19-22(17(26)23(13)15-5-6-15)12-20-7-9-21(10-8-20)27(24,25)16-4-2-3-14(18)11-16/h2-4,11,15H,5-10,12H2,1H3/p+1
InChIKeyQKUXEEUMUWVBMX-UHFFFAOYSA-O
MW412.54 g/mol
LogP0.74
Rot. Bonds5

About 4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione

4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione (PubChem CID 9244214) has the molecular formula C17H23FN5O2S2+ and a molecular weight of 412.54 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
PubChem CID9244214
Molecular FormulaC17H23FN5O2S2+
Molecular Weight412.54 g/mol
Exact Mass412.13
IUPAC Name4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
SMILESCc1nn(C[NH+]2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(=S)n1C1CC1
InChIInChI=1S/C17H22FN5O2S2/c1-13-19-22(17(26)23(13)15-5-6-15)12-20-7-9-21(10-8-20)27(24,25)16-4-2-3-14(18)11-16/h2-4,11,15H,5-10,12H2,1H3/p+1
InChIKeyQKUXEEUMUWVBMX-UHFFFAOYSA-O
XLogP0.74
TPSA64.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 50.74
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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione (CID 9244214) is 4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione is Cc1nn(C[NH+]2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione?
The InChIKey is QKUXEEUMUWVBMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22FN5O2S2/c1-13-19-22(17(26)23(13)15-5-6-15)12-20-7-9-21(10-8-20)27(24,25)16-4-2-3-14(18)11-16/h2-4,11,15H,5-10,12H2,1H3/p+1.
What are the key properties of 4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione?
4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione has a molecular weight of 412.54 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9244214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).