1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole

C20H22N4O3S — CID 121150232

IUPAC1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole
SMILESO=S(=O)(CCOc1ccccc1)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C20H22N4O3S/c25-28(26,14-13-27-19-9-5-2-6-10-19)23-12-11-18(15-23)24-16-20(21-22-24)17-7-3-1-4-8-17/h1-10,16,18H,11-15H2
InChIKeyYWUYOVXVEQHTRL-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.60
Rot. Bonds7

About 1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole

1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole (PubChem CID 121150232) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole.

Molecular Properties

Compound Name1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole
PubChem CID121150232
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole
SMILESO=S(=O)(CCOc1ccccc1)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C20H22N4O3S/c25-28(26,14-13-27-19-9-5-2-6-10-19)23-12-11-18(15-23)24-16-20(21-22-24)17-7-3-1-4-8-17/h1-10,16,18H,11-15H2
InChIKeyYWUYOVXVEQHTRL-UHFFFAOYSA-N
XLogP2.60
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole?
The IUPAC name of 1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole (CID 121150232) is 1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole.
What is the SMILES notation for 1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole?
The canonical SMILES for 1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole is O=S(=O)(CCOc1ccccc1)N1CCC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole?
The InChIKey is YWUYOVXVEQHTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c25-28(26,14-13-27-19-9-5-2-6-10-19)23-12-11-18(15-23)24-16-20(21-22-24)17-7-3-1-4-8-17/h1-10,16,18H,11-15H2.
What are the key properties of 1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole?
1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole has a molecular weight of 398.49 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole is sourced from PubChem (CID 121150232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).