1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H21FN4OS — CID 134040170

IUPAC1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)n1cnnc1SCC(=O)N1CCCC1c1ccc(F)cc1
InChIInChI=1S/C17H21FN4OS/c1-12(2)22-11-19-20-17(22)24-10-16(23)21-9-3-4-15(21)13-5-7-14(18)8-6-13/h5-8,11-12,15H,3-4,9-10H2,1-2H3
InChIKeyWKOSSEOVTXBSDZ-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.45
Rot. Bonds5

About 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 134040170) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID134040170
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)n1cnnc1SCC(=O)N1CCCC1c1ccc(F)cc1
InChIInChI=1S/C17H21FN4OS/c1-12(2)22-11-19-20-17(22)24-10-16(23)21-9-3-4-15(21)13-5-7-14(18)8-6-13/h5-8,11-12,15H,3-4,9-10H2,1-2H3
InChIKeyWKOSSEOVTXBSDZ-UHFFFAOYSA-N
XLogP3.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

(2S)-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 61136696
1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 51924021
1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 43421100
(2R)-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylic acid
CID 79035288
1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylic acid
CID 43132280
1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 43418160
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 51075833
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747022
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 119699976
2-amino-1-[2-(4-fluorophenyl)piperidin-1-yl]ethanone;hydrochloride
CID 119338691
1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110883336
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 84602700

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 134040170) is 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)n1cnnc1SCC(=O)N1CCCC1c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is WKOSSEOVTXBSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c1-12(2)22-11-19-20-17(22)24-10-16(23)21-9-3-4-15(21)13-5-7-14(18)8-6-13/h5-8,11-12,15H,3-4,9-10H2,1-2H3.
What are the key properties of 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 348.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 134040170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).