[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride

C20H23ClFN5OS — CID 119594850

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)C1.Cl
InChIInChI=1S/C20H22FN5OS.ClH/c1-13(22)14-5-3-9-25(12-14)20(27)18-23-19(17-8-4-10-28-17)26(24-18)16-7-2-6-15(21)11-16;/h2,4,6-8,10-11,13-14H,3,5,9,12,22H2,1H3;1H
InChIKeyIRELMAQOPXYAFY-UHFFFAOYSA-N
MW435.96 g/mol
LogP3.76
Rot. Bonds4

About [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride (PubChem CID 119594850) has the molecular formula C20H23ClFN5OS and a molecular weight of 435.96 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
PubChem CID119594850
Molecular FormulaC20H23ClFN5OS
Molecular Weight435.96 g/mol
Exact Mass435.13
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)C1.Cl
InChIInChI=1S/C20H22FN5OS.ClH/c1-13(22)14-5-3-9-25(12-14)20(27)18-23-19(17-8-4-10-28-17)26(24-18)16-7-2-6-15(21)11-16;/h2,4,6-8,10-11,13-14H,3,5,9,12,22H2,1H3;1H
InChIKeyIRELMAQOPXYAFY-UHFFFAOYSA-N
XLogP3.76
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396950
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396951
1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356924
[1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone
CID 33179880
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650419
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55513033
(3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid
CID 119174031
1-(3-fluorophenyl)-N-methyl-N-piperidin-4-yl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119442904
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55950264
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814687
1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46545747
N-[2-(aminomethyl)cyclopentyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 119602980

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride (CID 119594850) is [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride is CC(N)C1CCCN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)C1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride?
The InChIKey is IRELMAQOPXYAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS.ClH/c1-13(22)14-5-3-9-25(12-14)20(27)18-23-19(17-8-4-10-28-17)26(24-18)16-7-2-6-15(21)11-16;/h2,4,6-8,10-11,13-14H,3,5,9,12,22H2,1H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride has a molecular weight of 435.96 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 119594850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).