3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one

C21H22N4OS — CID 86264909

IUPAC3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccccc1)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C21H22N4OS/c26-21(12-14-27-19-9-5-2-6-10-19)24-13-11-18(15-24)25-16-20(22-23-25)17-7-3-1-4-8-17/h1-10,16,18H,11-15H2
InChIKeyZXRXJXKSPYUAJM-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.90
Rot. Bonds6

About 3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one

3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 86264909) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID86264909
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccccc1)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C21H22N4OS/c26-21(12-14-27-19-9-5-2-6-10-19)24-13-11-18(15-24)25-16-20(22-23-25)17-7-3-1-4-8-17/h1-10,16,18H,11-15H2
InChIKeyZXRXJXKSPYUAJM-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
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-(benzenesulfonyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149932
2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986511
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-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149986
2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121150012
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 99986731
2-(2-fluorophenoxy)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121149899
2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986480
3-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one
CID 86264936
3-(4-phenyltriazol-1-yl)-N-propylpyrrolidine-1-carboxamide
CID 121150133

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one (CID 86264909) is 3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one is O=C(CCSc1ccccc1)N1CCC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is ZXRXJXKSPYUAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c26-21(12-14-27-19-9-5-2-6-10-19)24-13-11-18(15-24)25-16-20(22-23-25)17-7-3-1-4-8-17/h1-10,16,18H,11-15H2.
What are the key properties of 3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 378.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 86264909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).