2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone

C21H22N4OS — CID 99986511

IUPAC2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CC[C@@H](n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C21H22N4OS/c26-21(16-27-15-17-7-3-1-4-8-17)24-12-11-19(13-24)25-14-20(22-23-25)18-9-5-2-6-10-18/h1-10,14,19H,11-13,15-16H2/t19-/m1/s1
InChIKeyXCJMEQNMVZAAKK-LJQANCHMSA-N
MW378.50 g/mol
LogP3.65
Rot. Bonds6

About 2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone

2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 99986511) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID99986511
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CC[C@@H](n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C21H22N4OS/c26-21(16-27-15-17-7-3-1-4-8-17)24-12-11-19(13-24)25-14-20(22-23-25)18-9-5-2-6-10-18/h1-10,14,19H,11-13,15-16H2/t19-/m1/s1
InChIKeyXCJMEQNMVZAAKK-LJQANCHMSA-N
XLogP3.65
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 99986656
3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 86264909
2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986480
2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99877292
N-phenyl-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150130
1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 121149931
3-(benzenesulfonyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149932
2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121150012
2-(2-fluorophenoxy)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121149899
2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124892125
3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149986
3-(4-phenyltriazol-1-yl)-N-propylpyrrolidine-1-carboxamide
CID 121150133

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone (CID 99986511) is 2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone is O=C(CSCc1ccccc1)N1CC[C@@H](n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is XCJMEQNMVZAAKK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4OS/c26-21(16-27-15-17-7-3-1-4-8-17)24-12-11-19(13-24)25-14-20(22-23-25)18-9-5-2-6-10-18/h1-10,14,19H,11-13,15-16H2/t19-/m1/s1.
What are the key properties of 2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 378.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 99986511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).