[1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone

C25H21FN4O2S — CID 33179880

IUPAC[1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)CC1
InChIInChI=1S/C25H21FN4O2S/c26-19-8-4-9-20(16-19)30-24(21-10-5-15-33-21)27-23(28-30)25(32)29-13-11-18(12-14-29)22(31)17-6-2-1-3-7-17/h1-10,15-16,18H,11-14H2
InChIKeyQIAMRDLFGZVGBI-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.87
Rot. Bonds5

About [1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone

[1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone (PubChem CID 33179880) has the molecular formula C25H21FN4O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is [1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone
PubChem CID33179880
Molecular FormulaC25H21FN4O2S
Molecular Weight460.53 g/mol
Exact Mass460.14
IUPAC Name[1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)CC1
InChIInChI=1S/C25H21FN4O2S/c26-19-8-4-9-20(16-19)30-24(21-10-5-15-33-21)27-23(28-30)25(32)29-13-11-18(12-14-29)22(31)17-6-2-1-3-7-17/h1-10,15-16,18H,11-14H2
InChIKeyQIAMRDLFGZVGBI-UHFFFAOYSA-N
XLogP4.87
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356924
2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55513436
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396951
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119594850
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396950
2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38102543
[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)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650419
(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
[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
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55950264

Frequently Asked Questions

What is the IUPAC name of [1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone (CID 33179880) is [1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone is O=C(c1ccccc1)C1CCN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)CC1.
What is the InChIKey of [1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone?
The InChIKey is QIAMRDLFGZVGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2S/c26-19-8-4-9-20(16-19)30-24(21-10-5-15-33-21)27-23(28-30)25(32)29-13-11-18(12-14-29)22(31)17-6-2-1-3-7-17/h1-10,15-16,18H,11-14H2.
What are the key properties of [1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone?
[1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone has a molecular weight of 460.53 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 33179880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).