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

C16H18N4O4 — CID 137242413

IUPAC3-[(2S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C1CCCc2occ(C(=O)N3CCCC[C@H]3c3n[nH]c(=O)[nH]3)c21
InChIInChI=1S/C16H18N4O4/c21-11-5-3-6-12-13(11)9(8-24-12)15(22)20-7-2-1-4-10(20)14-17-16(23)19-18-14/h8,10H,1-7H2,(H2,17,18,19,23)/t10-/m0/s1
InChIKeyXTLFYURBGMCWAC-JTQLQIEISA-N
MW330.34 g/mol
LogP1.58
Rot. Bonds2

About 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

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 (PubChem CID 137242413) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(2S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137242413
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name3-[(2S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C1CCCc2occ(C(=O)N3CCCC[C@H]3c3n[nH]c(=O)[nH]3)c21
InChIInChI=1S/C16H18N4O4/c21-11-5-3-6-12-13(11)9(8-24-12)15(22)20-7-2-1-4-10(20)14-17-16(23)19-18-14/h8,10H,1-7H2,(H2,17,18,19,23)/t10-/m0/s1
InChIKeyXTLFYURBGMCWAC-JTQLQIEISA-N
XLogP1.58
TPSA112.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 56749108
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-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136548261
4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile
CID 137175372
3-[1-(2,3-dihydro-1H-indene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137204940
4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid
CID 713937
3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137175365
(2R)-N-[(2S)-5-methylhexan-2-yl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 137216218
4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl chloride
CID 21467133
3-methyl-2-(2-phenylazepane-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
CID 112845995
3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 91940259
3-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 136545704

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCCc2occ(C(=O)N3CCCC[C@H]3c3n[nH]c(=O)[nH]3)c21.
What is the InChIKey of 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?
The InChIKey is XTLFYURBGMCWAC-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18N4O4/c21-11-5-3-6-12-13(11)9(8-24-12)15(22)20-7-2-1-4-10(20)14-17-16(23)19-18-14/h8,10H,1-7H2,(H2,17,18,19,23)/t10-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 330.34 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137242413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).