3-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

C18H22ClFN4O — CID 126771219

IUPAC3-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESFc1ccc(OCCN2CCCC(c3nnc4n3CCC4)C2)c(Cl)c1
InChIInChI=1S/C18H22ClFN4O/c19-15-11-14(20)5-6-16(15)25-10-9-23-7-1-3-13(12-23)18-22-21-17-4-2-8-24(17)18/h5-6,11,13H,1-4,7-10,12H2
InChIKeyVVDLOTJWMWGDQS-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.28
Rot. Bonds5

About 3-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

3-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (PubChem CID 126771219) has the molecular formula C18H22ClFN4O and a molecular weight of 364.85 g/mol. Its IUPAC name is 3-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
PubChem CID126771219
Molecular FormulaC18H22ClFN4O
Molecular Weight364.85 g/mol
Exact Mass364.15
IUPAC Name3-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESFc1ccc(OCCN2CCCC(c3nnc4n3CCC4)C2)c(Cl)c1
InChIInChI=1S/C18H22ClFN4O/c19-15-11-14(20)5-6-16(15)25-10-9-23-7-1-3-13(12-23)18-22-21-17-4-2-8-24(17)18/h5-6,11,13H,1-4,7-10,12H2
InChIKeyVVDLOTJWMWGDQS-UHFFFAOYSA-N
XLogP3.28
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3S)-1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 129403708
[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]methanol
CID 111463147
3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71942908
3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 122154645
1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidine-4-carbonitrile
CID 39382567
2-[2-(2-chloro-4-fluorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 120966865
[4-[2-(2-chloro-4-fluorophenoxy)ethyl]morpholin-2-yl]methanamine;hydrochloride
CID 120966941
1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol
CID 154833664
2-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylethanamine
CID 120966702
3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75870689
(3R)-1-[2-(2-chlorophenoxy)ethyl]piperidin-3-amine
CID 102977398
2-(2-chloro-4-fluorophenoxy)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 51926461

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of 3-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (CID 126771219) is 3-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 3-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for 3-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is Fc1ccc(OCCN2CCCC(c3nnc4n3CCC4)C2)c(Cl)c1.
What is the InChIKey of 3-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is VVDLOTJWMWGDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O/c19-15-11-14(20)5-6-16(15)25-10-9-23-7-1-3-13(12-23)18-22-21-17-4-2-8-24(17)18/h5-6,11,13H,1-4,7-10,12H2.
What are the key properties of 3-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
3-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 364.85 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 126771219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).