3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C15H18FN5S — CID 7249783

IUPAC3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESC[C@H](c1nnc(SCCC#N)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C15H18FN5S/c1-11(20(2)3)14-18-19-15(22-10-4-9-17)21(14)13-7-5-12(16)6-8-13/h5-8,11H,4,10H2,1-3H3/t11-/m1/s1
InChIKeyOKLVGCYRTXWGKX-LLVKDONJSA-N
MW319.41 g/mol
LogP3.03
Rot. Bonds6

About 3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 7249783) has the molecular formula C15H18FN5S and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID7249783
Molecular FormulaC15H18FN5S
Molecular Weight319.41 g/mol
Exact Mass319.13
IUPAC Name3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESC[C@H](c1nnc(SCCC#N)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C15H18FN5S/c1-11(20(2)3)14-18-19-15(22-10-4-9-17)21(14)13-7-5-12(16)6-8-13/h5-8,11H,4,10H2,1-3H3/t11-/m1/s1
InChIKeyOKLVGCYRTXWGKX-LLVKDONJSA-N
XLogP3.03
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249781
[(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249782
(1R)-1-[4-(4-fluorophenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249793
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249747
(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7256939
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7257035
(1R)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249760
(1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249517
1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 17476688
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
CID 55309843
2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7249581
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 9323323

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 7249783) is 3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is C[C@H](c1nnc(SCCC#N)n1-c1ccc(F)cc1)N(C)C.
What is the InChIKey of 3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is OKLVGCYRTXWGKX-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18FN5S/c1-11(20(2)3)14-18-19-15(22-10-4-9-17)21(14)13-7-5-12(16)6-8-13/h5-8,11H,4,10H2,1-3H3/t11-/m1/s1.
What are the key properties of 3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 319.41 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 7249783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).