3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one

C14H16N4O3S — CID 136548261

IUPAC3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(=O)c1ccc(C(=O)N2CCCCC2c2n[nH]c(=O)[nH]2)s1
InChIInChI=1S/C14H16N4O3S/c1-8(19)10-5-6-11(22-10)13(20)18-7-3-2-4-9(18)12-15-14(21)17-16-12/h5-6,9H,2-4,7H2,1H3,(H2,15,16,17,21)
InChIKeyJYVVCYCVGPAIFT-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.73
Rot. Bonds3

About 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136548261) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136548261
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(=O)c1ccc(C(=O)N2CCCCC2c2n[nH]c(=O)[nH]2)s1
InChIInChI=1S/C14H16N4O3S/c1-8(19)10-5-6-11(22-10)13(20)18-7-3-2-4-9(18)12-15-14(21)17-16-12/h5-6,9H,2-4,7H2,1H3,(H2,15,16,17,21)
InChIKeyJYVVCYCVGPAIFT-UHFFFAOYSA-N
XLogP1.73
TPSA98.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2,3-dihydro-1H-indene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137204940
3-[(2R)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137160010
3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137175365
4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile
CID 137175372
3-[(2R)-1-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137242367
3-[(2S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137242413
1-[5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
CID 41102801
(2R)-N-[(2S)-5-methylhexan-2-yl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 137216218
(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 155499009
1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone
CID 84594447
3-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137208112
acetic acid;(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 155937893

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136548261) is 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is CC(=O)c1ccc(C(=O)N2CCCCC2c2n[nH]c(=O)[nH]2)s1.
What is the InChIKey of 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is JYVVCYCVGPAIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-8(19)10-5-6-11(22-10)13(20)18-7-3-2-4-9(18)12-15-14(21)17-16-12/h5-6,9H,2-4,7H2,1H3,(H2,15,16,17,21).
What are the key properties of 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 320.37 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136548261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).