2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione

C21H22F2N4O2S2 — CID 25355576

IUPAC2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
SMILESCCN(Cn1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H22F2N4O2S2/c1-2-25(19-11-12-31(28,29)13-19)14-26-21(30)27(18-9-7-17(23)8-10-18)20(24-26)15-3-5-16(22)6-4-15/h3-10,19H,2,11-14H2,1H3/t19-/m0/s1
InChIKeySJQXRHQFBVEIKB-IBGZPJMESA-N
MW464.56 g/mol
LogP3.81
Rot. Bonds6

About 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione

2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione (PubChem CID 25355576) has the molecular formula C21H22F2N4O2S2 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
PubChem CID25355576
Molecular FormulaC21H22F2N4O2S2
Molecular Weight464.56 g/mol
Exact Mass464.12
IUPAC Name2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
SMILESCCN(Cn1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H22F2N4O2S2/c1-2-25(19-11-12-31(28,29)13-19)14-26-21(30)27(18-9-7-17(23)8-10-18)20(24-26)15-3-5-16(22)6-4-15/h3-10,19H,2,11-14H2,1H3/t19-/m0/s1
InChIKeySJQXRHQFBVEIKB-IBGZPJMESA-N
XLogP3.81
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25360914
2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 25357185
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840
5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9243080
3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 42926861
2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25328621
2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 24605515
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9243099
4-(3,4-dimethylphenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 25383275
3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione
CID 45355123
5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 25328729
5-[4-(diethylamino)phenyl]-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 42933833

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione (CID 25355576) is 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione is CCN(Cn1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1=S)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione?
The InChIKey is SJQXRHQFBVEIKB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22F2N4O2S2/c1-2-25(19-11-12-31(28,29)13-19)14-26-21(30)27(18-9-7-17(23)8-10-18)20(24-26)15-3-5-16(22)6-4-15/h3-10,19H,2,11-14H2,1H3/t19-/m0/s1.
What are the key properties of 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione?
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione has a molecular weight of 464.56 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 25355576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).