2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone

C14H15ClN4O2 — CID 121178537

IUPAC2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCC(n2nccn2)C1
InChIInChI=1S/C14H15ClN4O2/c15-11-1-3-13(4-2-11)21-10-14(20)18-8-5-12(9-18)19-16-6-7-17-19/h1-4,6-7,12H,5,8-10H2
InChIKeyPIFAAWUSQWEHSK-UHFFFAOYSA-N
MW306.75 g/mol
LogP1.78
Rot. Bonds4

About 2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 121178537) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID121178537
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCC(n2nccn2)C1
InChIInChI=1S/C14H15ClN4O2/c15-11-1-3-13(4-2-11)21-10-14(20)18-8-5-12(9-18)19-16-6-7-17-19/h1-4,6-7,12H,5,8-10H2
InChIKeyPIFAAWUSQWEHSK-UHFFFAOYSA-N
XLogP1.78
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylphenoxy)-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121165003
2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124727622
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 119934376
2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178554
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
2-(4-chlorophenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868491
2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
CID 130320248
2-(4-chlorophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 91776713
2-(4-chlorophenoxy)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 110442714
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 112630530
(4-ethoxyphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 121178518
2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63263451

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone (CID 121178537) is 2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1CCC(n2nccn2)C1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is PIFAAWUSQWEHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c15-11-1-3-13(4-2-11)21-10-14(20)18-8-5-12(9-18)19-16-6-7-17-19/h1-4,6-7,12H,5,8-10H2.
What are the key properties of 2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 306.75 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 121178537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).