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

C22H24N4OS — CID 99986656

IUPAC3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESCSc1ccc(CCC(=O)N2CC[C@H](n3cc(-c4ccccc4)nn3)C2)cc1
InChIInChI=1S/C22H24N4OS/c1-28-20-10-7-17(8-11-20)9-12-22(27)25-14-13-19(15-25)26-16-21(23-24-26)18-5-3-2-4-6-18/h2-8,10-11,16,19H,9,12-15H2,1H3/t19-/m0/s1
InChIKeyPFZUGGPQHGLXDV-IBGZPJMESA-N
MW392.53 g/mol
LogP4.07
Rot. Bonds6

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

3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 99986656) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID99986656
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESCSc1ccc(CCC(=O)N2CC[C@H](n3cc(-c4ccccc4)nn3)C2)cc1
InChIInChI=1S/C22H24N4OS/c1-28-20-10-7-17(8-11-20)9-12-22(27)25-14-13-19(15-25)26-16-21(23-24-26)18-5-3-2-4-6-18/h2-8,10-11,16,19H,9,12-15H2,1H3/t19-/m0/s1
InChIKeyPFZUGGPQHGLXDV-IBGZPJMESA-N
XLogP4.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 86264909
1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 121149931
2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986511
3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149986
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 99986731
3-(benzenesulfonyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149932
3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149980
3-phenyl-1-[3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]propan-1-one
CID 91892268
2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986480
2-(2-fluorophenoxy)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121149899
N-phenyl-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150130
3-(4-phenyltriazol-1-yl)-N-propylpyrrolidine-1-carboxamide
CID 121150133

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one (CID 99986656) is 3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one is CSc1ccc(CCC(=O)N2CC[C@H](n3cc(-c4ccccc4)nn3)C2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is PFZUGGPQHGLXDV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N4OS/c1-28-20-10-7-17(8-11-20)9-12-22(27)25-14-13-19(15-25)26-16-21(23-24-26)18-5-3-2-4-6-18/h2-8,10-11,16,19H,9,12-15H2,1H3/t19-/m0/s1.
What are the key properties of 3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 392.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 99986656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).