2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone

C15H18N4OS — CID 99877292

IUPAC2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CC[C@H](n2ccnn2)C1
InChIInChI=1S/C15H18N4OS/c20-15(12-21-11-13-4-2-1-3-5-13)18-8-6-14(10-18)19-9-7-16-17-19/h1-5,7,9,14H,6,8,10-12H2/t14-/m0/s1
InChIKeyWLECSLXHSKWUMW-AWEZNQCLSA-N
MW302.40 g/mol
LogP1.98
Rot. Bonds5

About 2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone

2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 99877292) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID99877292
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CC[C@H](n2ccnn2)C1
InChIInChI=1S/C15H18N4OS/c20-15(12-21-11-13-4-2-1-3-5-13)18-8-6-14(10-18)19-9-7-16-17-19/h1-5,7,9,14H,6,8,10-12H2/t14-/m0/s1
InChIKeyWLECSLXHSKWUMW-AWEZNQCLSA-N
XLogP1.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124892125
2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986511
N-[2-oxo-2-[3-(triazol-1-yl)pyrrolidin-1-yl]ethyl]benzamide
CID 121150939
2-(4-phenylphenoxy)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121150913
(5-phenylpyrazolidin-3-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 133110178
2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4114779
3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150892
pyridin-4-yl-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150784
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150887
(5-benzyl-1H-pyrrol-2-yl)-[3-(triazol-1-yl)piperidin-1-yl]methanone
CID 136565445
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877286
2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121150838

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone (CID 99877292) is 2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone is O=C(CSCc1ccccc1)N1CC[C@H](n2ccnn2)C1.
What is the InChIKey of 2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is WLECSLXHSKWUMW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18N4OS/c20-15(12-21-11-13-4-2-1-3-5-13)18-8-6-14(10-18)19-9-7-16-17-19/h1-5,7,9,14H,6,8,10-12H2/t14-/m0/s1.
What are the key properties of 2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone?
2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 302.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 99877292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).