1-[(1S)-1-[5-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidine

C16H21FN4O — CID 164634543

IUPAC1-[(1S)-1-[5-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidine
SMILESC[C@@H](c1n[nH]c(COc2cccc(F)c2)n1)N1CCCCC1
InChIInChI=1S/C16H21FN4O/c1-12(21-8-3-2-4-9-21)16-18-15(19-20-16)11-22-14-7-5-6-13(17)10-14/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,18,19,20)/t12-/m0/s1
InChIKeyYTMDEIMCTOJHAZ-LBPRGKRZSA-N
MW304.37 g/mol
LogP3.07
Rot. Bonds5

About 1-[(1S)-1-[5-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidine

1-[(1S)-1-[5-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidine (PubChem CID 164634543) has the molecular formula C16H21FN4O and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-[(1S)-1-[5-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidine.

Molecular Properties

Compound Name1-[(1S)-1-[5-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidine
PubChem CID164634543
Molecular FormulaC16H21FN4O
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC Name1-[(1S)-1-[5-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidine
SMILESC[C@@H](c1n[nH]c(COc2cccc(F)c2)n1)N1CCCCC1
InChIInChI=1S/C16H21FN4O/c1-12(21-8-3-2-4-9-21)16-18-15(19-20-16)11-22-14-7-5-6-13(17)10-14/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,18,19,20)/t12-/m0/s1
InChIKeyYTMDEIMCTOJHAZ-LBPRGKRZSA-N
XLogP3.07
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Phenoxymethyl)-1H-1,2,4-triazol-5-amine
CID 3780076
N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-phenoxypropan-2-amine
CID 50952518
1-[4-(5-Cyclopropyl-4H-1,2,4-triazol-3-YL)piperidin-1-YL]-2-(4-fluorophenoxy)ethan-1-one
CID 53192427
4-(4-Ethyl-1,2,4-triazol-3-yl)-1-[2-(4-fluorophenoxy)ethyl]piperidine
CID 53192497
1-[[1-[2-(4-Fluorophenoxy)ethyl]pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2,4-triazole
CID 53566193
1-[[1-[2-(3-Fluorophenoxy)ethyl]pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2,4-triazole
CID 53571062
1-[[1-[3-(4-Fluorophenoxy)propyl]pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2,4-triazole
CID 53596679
1-[[1-[2-(2-Fluorophenoxy)ethyl]pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2,4-triazole
CID 53605747
3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine
CID 53608720
3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-fluorophenoxy)ethyl]piperidine
CID 53612987
3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(3-fluorophenoxy)ethyl]piperidine
CID 53620670
2-(4-fluorophenoxy)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56760429

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[5-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidine?
The IUPAC name of 1-[(1S)-1-[5-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidine (CID 164634543) is 1-[(1S)-1-[5-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidine.
What is the SMILES notation for 1-[(1S)-1-[5-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidine?
The canonical SMILES for 1-[(1S)-1-[5-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidine is C[C@@H](c1n[nH]c(COc2cccc(F)c2)n1)N1CCCCC1.
What is the InChIKey of 1-[(1S)-1-[5-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidine?
The InChIKey is YTMDEIMCTOJHAZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21FN4O/c1-12(21-8-3-2-4-9-21)16-18-15(19-20-16)11-22-14-7-5-6-13(17)10-14/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,18,19,20)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-[5-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidine?
1-[(1S)-1-[5-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidine has a molecular weight of 304.37 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[5-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidine is sourced from PubChem (CID 164634543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).