3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one

C20H22N4OS — CID 121149986

IUPAC3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccsc1CCC(=O)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C20H22N4OS/c1-15-10-12-26-19(15)7-8-20(25)23-11-9-17(13-23)24-14-18(21-22-24)16-5-3-2-4-6-16/h2-6,10,12,14,17H,7-9,11,13H2,1H3
InChIKeyHSSVTAFCKHCBFP-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.72
Rot. Bonds5

About 3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one

3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 121149986) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID121149986
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccsc1CCC(=O)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C20H22N4OS/c1-15-10-12-26-19(15)7-8-20(25)23-11-9-17(13-23)24-14-18(21-22-24)16-5-3-2-4-6-16/h2-6,10,12,14,17H,7-9,11,13H2,1H3
InChIKeyHSSVTAFCKHCBFP-UHFFFAOYSA-N
XLogP3.72
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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
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
3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149980
N-phenyl-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150130
2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986480
2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121150012
(3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757537
3-(4-phenyltriazol-1-yl)-N-propylpyrrolidine-1-carboxamide
CID 121150133
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 86264897

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one (CID 121149986) is 3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one is Cc1ccsc1CCC(=O)N1CCC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is HSSVTAFCKHCBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-15-10-12-26-19(15)7-8-20(25)23-11-9-17(13-23)24-14-18(21-22-24)16-5-3-2-4-6-16/h2-6,10,12,14,17H,7-9,11,13H2,1H3.
What are the key properties of 3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one?
3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 366.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 121149986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).