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

C18H22FN5O2S — CID 7249615

IUPAC1-[2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
SMILESC[C@H](c1nnc(SCC(=O)N2CCCC2=O)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C18H22FN5O2S/c1-12(22(2)3)17-20-21-18(24(17)14-8-6-13(19)7-9-14)27-11-16(26)23-10-4-5-15(23)25/h6-9,12H,4-5,10-11H2,1-3H3/t12-/m1/s1
InChIKeyKKPGNJNQJIFDGV-GFCCVEGCSA-N
MW391.47 g/mol
LogP2.27
Rot. Bonds6

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

1-[2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one (PubChem CID 7249615) has the molecular formula C18H22FN5O2S and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
PubChem CID7249615
Molecular FormulaC18H22FN5O2S
Molecular Weight391.47 g/mol
Exact Mass391.15
IUPAC Name1-[2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
SMILESC[C@H](c1nnc(SCC(=O)N2CCCC2=O)n1-c1ccc(F)cc1)N(C)C
InChIInChI=1S/C18H22FN5O2S/c1-12(22(2)3)17-20-21-18(24(17)14-8-6-13(19)7-9-14)27-11-16(26)23-10-4-5-15(23)25/h6-9,12H,4-5,10-11H2,1-3H3/t12-/m1/s1
InChIKeyKKPGNJNQJIFDGV-GFCCVEGCSA-N
XLogP2.27
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 40968617
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249747
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7257035
N-cycloheptyl-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249797
2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 25329223
2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7249581
[(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249538
1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 4859022
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 41209340
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40891580
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 25471921
3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249783

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one (CID 7249615) is 1-[2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one is C[C@H](c1nnc(SCC(=O)N2CCCC2=O)n1-c1ccc(F)cc1)N(C)C.
What is the InChIKey of 1-[2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one?
The InChIKey is KKPGNJNQJIFDGV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22FN5O2S/c1-12(22(2)3)17-20-21-18(24(17)14-8-6-13(19)7-9-14)27-11-16(26)23-10-4-5-15(23)25/h6-9,12H,4-5,10-11H2,1-3H3/t12-/m1/s1.
What are the key properties of 1-[2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one?
1-[2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one has a molecular weight of 391.47 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one is sourced from PubChem (CID 7249615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).