4-cyclopentyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one

C21H27FN4O2S — CID 121114978

IUPAC4-cyclopentyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)CSc3ccc(F)cc3)CC2)n(C2CCCC2)c1=O
InChIInChI=1S/C21H27FN4O2S/c1-24-21(28)26(17-4-2-3-5-17)20(23-24)15-10-12-25(13-11-15)19(27)14-29-18-8-6-16(22)7-9-18/h6-9,15,17H,2-5,10-14H2,1H3
InChIKeyZWRFIIMPBPDAIP-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.33
Rot. Bonds5

About 4-cyclopentyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one

4-cyclopentyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 121114978) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-cyclopentyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopentyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID121114978
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name4-cyclopentyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)CSc3ccc(F)cc3)CC2)n(C2CCCC2)c1=O
InChIInChI=1S/C21H27FN4O2S/c1-24-21(28)26(17-4-2-3-5-17)20(23-24)15-10-12-25(13-11-15)19(27)14-29-18-8-6-16(22)7-9-18/h6-9,15,17H,2-5,10-14H2,1H3
InChIKeyZWRFIIMPBPDAIP-UHFFFAOYSA-N
XLogP3.33
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-cyclopentyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

4-ethyl-3-(1-(2-((4-fluorophenyl)thio)acetyl)piperidin-4-yl)-1-(2-methoxyethyl)-1H-1,2,4-triazol-5(4H)-one
CID 72717143
3-(1-(2-(benzylthio)acetyl)piperidin-4-yl)-4-cyclopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 76146449
2-(2-fluorophenyl)sulfanyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide
CID 55968212
3-(2-fluorophenyl)sulfanyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 60267827
4-cyclopropyl-3-(1-(2-((4-fluorophenyl)thio)acetyl)piperidin-4-yl)-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 73167680
3-(1-(2-((4-fluorophenyl)thio)acetyl)piperidin-3-yl)-4-isopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 90541283
1-(1-(2-((4-fluorophenyl)thio)acetyl)piperidin-4-yl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 119103209
1-benzyl-4-ethyl-3-(1-(2-((4-fluorophenyl)thio)acetyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 121115546
4-cyclopropyl-3-(1-(2-((4-fluorophenyl)thio)acetyl)piperidin-3-yl)-1-(2-methoxyethyl)-1H-1,2,4-triazol-5(4H)-one
CID 121115852
4-cyclopentyl-3-(1-((4-fluorophenyl)sulfonyl)piperidin-4-yl)-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 121117380
4-cyclopentyl-3-(1-((2,4-difluorophenyl)sulfonyl)piperidin-4-yl)-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 121117399
4-cyclopentyl-3-(1-((2-fluorophenyl)sulfonyl)piperidin-4-yl)-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 121117410

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopentyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (CID 121114978) is 4-cyclopentyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopentyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopentyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)CSc3ccc(F)cc3)CC2)n(C2CCCC2)c1=O.
What is the InChIKey of 4-cyclopentyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is ZWRFIIMPBPDAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c1-24-21(28)26(17-4-2-3-5-17)20(23-24)15-10-12-25(13-11-15)19(27)14-29-18-8-6-16(22)7-9-18/h6-9,15,17H,2-5,10-14H2,1H3.
What are the key properties of 4-cyclopentyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
4-cyclopentyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 418.54 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121114978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).