3-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one

C20H26N4O2 — CID 164640324

IUPAC3-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=C(CC1CCCC1)N1CCC[C@H](c2n[nH]c(=O)n2-c2ccccc2)C1
InChIInChI=1S/C20H26N4O2/c25-18(13-15-7-4-5-8-15)23-12-6-9-16(14-23)19-21-22-20(26)24(19)17-10-2-1-3-11-17/h1-3,10-11,15-16H,4-9,12-14H2,(H,22,26)/t16-/m0/s1
InChIKeyRHAPJVLDFHSCRD-INIZCTEOSA-N
MW354.45 g/mol
LogP2.85
Rot. Bonds4

About 3-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one

3-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 164640324) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID164640324
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name3-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=C(CC1CCCC1)N1CCC[C@H](c2n[nH]c(=O)n2-c2ccccc2)C1
InChIInChI=1S/C20H26N4O2/c25-18(13-15-7-4-5-8-15)23-12-6-9-16(14-23)19-21-22-20(26)24(19)17-10-2-1-3-11-17/h1-3,10-11,15-16H,4-9,12-14H2,(H,22,26)/t16-/m0/s1
InChIKeyRHAPJVLDFHSCRD-INIZCTEOSA-N
XLogP2.85
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809760
5-{1-[(3-fluorophenyl)acetyl]piperidin-4-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809818
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299324
5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809895
3-[1-(3-Fluoro-4-methylbenzoyl)piperidin-4-YL]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890666
3-[1-(3-Fluorobenzoyl)piperidin-4-YL]-4-(4-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890672
3-{1-[2-(3-Fluorophenyl)acetyl]piperidin-4-YL}-4-(4-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890696
3-{1-[3-(Dimethylamino)benzoyl]piperidin-4-YL}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890643
3-(1-acetylpiperidin-4-yl)-1-methyl-4-phenyl-1H-1,2,4-triazol-5(4H)-one
CID 71793114
3-(1-butyrylpiperidin-4-yl)-1-methyl-4-phenyl-1H-1,2,4-triazol-5(4H)-one
CID 71793115
3-((1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl)methyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5(4H)-one
CID 91628685
5-{1-[(2-fluorophenyl)acetyl]piperidin-4-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809817

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 164640324) is 3-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one is O=C(CC1CCCC1)N1CCC[C@H](c2n[nH]c(=O)n2-c2ccccc2)C1.
What is the InChIKey of 3-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is RHAPJVLDFHSCRD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N4O2/c25-18(13-15-7-4-5-8-15)23-12-6-9-16(14-23)19-21-22-20(26)24(19)17-10-2-1-3-11-17/h1-3,10-11,15-16H,4-9,12-14H2,(H,22,26)/t16-/m0/s1.
What are the key properties of 3-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 354.45 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 164640324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).