5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione

C17H23FN4O2S2 — CID 9241493

IUPAC5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCN(Cc1ccc(F)cc1)Cn1nc(C[C@@H]2CCS(=O)(=O)C2)n(C)c1=S
InChIInChI=1S/C17H23FN4O2S2/c1-20(10-13-3-5-15(18)6-4-13)12-22-17(25)21(2)16(19-22)9-14-7-8-26(23,24)11-14/h3-6,14H,7-12H2,1-2H3/t14-/m0/s1
InChIKeyJYSDIBQXKRHNFU-AWEZNQCLSA-N
MW398.53 g/mol
LogP2.16
Rot. Bonds6

About 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione

5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 9241493) has the molecular formula C17H23FN4O2S2 and a molecular weight of 398.53 g/mol. Its IUPAC name is 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID9241493
Molecular FormulaC17H23FN4O2S2
Molecular Weight398.53 g/mol
Exact Mass398.12
IUPAC Name5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCN(Cc1ccc(F)cc1)Cn1nc(C[C@@H]2CCS(=O)(=O)C2)n(C)c1=S
InChIInChI=1S/C17H23FN4O2S2/c1-20(10-13-3-5-15(18)6-4-13)12-22-17(25)21(2)16(19-22)9-14-7-8-26(23,24)11-14/h3-6,14H,7-12H2,1-2H3/t14-/m0/s1
InChIKeyJYSDIBQXKRHNFU-AWEZNQCLSA-N
XLogP2.16
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 9241493) is 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione is CN(Cc1ccc(F)cc1)Cn1nc(C[C@@H]2CCS(=O)(=O)C2)n(C)c1=S.
What is the InChIKey of 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is JYSDIBQXKRHNFU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23FN4O2S2/c1-20(10-13-3-5-15(18)6-4-13)12-22-17(25)21(2)16(19-22)9-14-7-8-26(23,24)11-14/h3-6,14H,7-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 398.53 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9241493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).