1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

C20H26FN5O3S2 — CID 55681088

IUPAC1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCn1c(C2CCS(=O)(=O)C2)nn(CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1=S
InChIInChI=1S/C20H26FN5O3S2/c1-23-19(16-6-11-31(28,29)13-16)22-26(20(23)30)14-24-7-9-25(10-8-24)18(27)12-15-2-4-17(21)5-3-15/h2-5,16H,6-14H2,1H3
InChIKeyHJBMLQKFFNYWSS-UHFFFAOYSA-N
MW467.59 g/mol
LogP1.34
Rot. Bonds5

About 1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 55681088) has the molecular formula C20H26FN5O3S2 and a molecular weight of 467.59 g/mol. Its IUPAC name is 1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID55681088
Molecular FormulaC20H26FN5O3S2
Molecular Weight467.59 g/mol
Exact Mass467.15
IUPAC Name1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCn1c(C2CCS(=O)(=O)C2)nn(CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1=S
InChIInChI=1S/C20H26FN5O3S2/c1-23-19(16-6-11-31(28,29)13-16)22-26(20(23)30)14-24-7-9-25(10-8-24)18(27)12-15-2-4-17(21)5-3-15/h2-5,16H,6-14H2,1H3
InChIKeyHJBMLQKFFNYWSS-UHFFFAOYSA-N
XLogP1.34
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 84959811
2-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 110868312
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione
CID 26003731
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide
CID 63336589
2-(4-fluorophenyl)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
CID 63239769
4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890574
2-(4-fluorophenyl)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]ethanone
CID 95337967
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610
2-(4-fluorophenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110260206
1-(4-cyclopentylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110708885
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 55681088) is 1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is Cn1c(C2CCS(=O)(=O)C2)nn(CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1=S.
What is the InChIKey of 1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is HJBMLQKFFNYWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O3S2/c1-23-19(16-6-11-31(28,29)13-16)22-26(20(23)30)14-24-7-9-25(10-8-24)18(27)12-15-2-4-17(21)5-3-15/h2-5,16H,6-14H2,1H3.
What are the key properties of 1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 467.59 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 55681088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).