3-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

C12H15FN4S — CID 2114005

IUPAC3-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESC[C@H](c1n[nH]c(=S)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C12H15FN4S/c1-8(16(2)3)11-14-15-12(18)17(11)10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H,15,18)/t8-/m1/s1
InChIKeyOPJFMGPDPMLGQI-MRVPVSSYSA-N
MW266.35 g/mol
LogP2.69
Rot. Bonds3

About 3-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

3-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2114005) has the molecular formula C12H15FN4S and a molecular weight of 266.35 g/mol. Its IUPAC name is 3-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2114005
Molecular FormulaC12H15FN4S
Molecular Weight266.35 g/mol
Exact Mass266.10
IUPAC Name3-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESC[C@H](c1n[nH]c(=S)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C12H15FN4S/c1-8(16(2)3)11-14-15-12(18)17(11)10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H,15,18)/t8-/m1/s1
InChIKeyOPJFMGPDPMLGQI-MRVPVSSYSA-N
XLogP2.69
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 100848273
2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 98446217
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249747
3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249783
3-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249781
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7257035
1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 17476688
2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 55430120
4-(2,3,4,5,6-pentafluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115564667
(1R)-1-[4-(4-fluorophenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249793
2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 55591076
(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7256939

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 2114005) is 3-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is C[C@H](c1n[nH]c(=S)n1-c1ccc(F)cc1)N(C)C.
What is the InChIKey of 3-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OPJFMGPDPMLGQI-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15FN4S/c1-8(16(2)3)11-14-15-12(18)17(11)10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H,15,18)/t8-/m1/s1.
What are the key properties of 3-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
3-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 266.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2114005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).