1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

C23H26N4OS — CID 121149931

IUPAC1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)cc1
InChIInChI=1S/C23H26N4OS/c1-17(2)29-21-10-8-18(9-11-21)14-23(28)26-13-12-20(15-26)27-16-22(24-25-27)19-6-4-3-5-7-19/h3-11,16-17,20H,12-15H2,1-2H3
InChIKeyQQGWKLMASDCTJC-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.46
Rot. Bonds6

About 1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 121149931) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID121149931
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)cc1
InChIInChI=1S/C23H26N4OS/c1-17(2)29-21-10-8-18(9-11-21)14-23(28)26-13-12-20(15-26)27-16-22(24-25-27)19-6-4-3-5-7-19/h3-11,16-17,20H,12-15H2,1-2H3
InChIKeyQQGWKLMASDCTJC-UHFFFAOYSA-N
XLogP4.46
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.46
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
2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986480
2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986511
3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 86264909
2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone
CID 99757499
3-(benzenesulfonyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149932
N-phenyl-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150130
3-(4-phenyltriazol-1-yl)-N-propylpyrrolidine-1-carboxamide
CID 121150133
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
(1-methylpiperidin-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150009
1-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 99757560

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (CID 121149931) is 1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is CC(C)Sc1ccc(CC(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)cc1.
What is the InChIKey of 1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is QQGWKLMASDCTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-17(2)29-21-10-8-18(9-11-21)14-23(28)26-13-12-20(15-26)27-16-22(24-25-27)19-6-4-3-5-7-19/h3-11,16-17,20H,12-15H2,1-2H3.
What are the key properties of 1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 406.56 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 121149931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).