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

C17H18N4O2S — CID 137159068

IUPAC3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(Cc1csc2ccccc12)N1CCC(c2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C17H18N4O2S/c22-15(9-12-10-24-14-4-2-1-3-13(12)14)21-7-5-11(6-8-21)16-18-17(23)20-19-16/h1-4,10-11H,5-9H2,(H2,18,19,20,23)
InChIKeyMTDKTZGYHAYQHL-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.26
Rot. Bonds3

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

3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137159068) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137159068
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(Cc1csc2ccccc12)N1CCC(c2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C17H18N4O2S/c22-15(9-12-10-24-14-4-2-1-3-13(12)14)21-7-5-11(6-8-21)16-18-17(23)20-19-16/h1-4,10-11H,5-9H2,(H2,18,19,20,23)
InChIKeyMTDKTZGYHAYQHL-UHFFFAOYSA-N
XLogP2.26
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone
CID 129347257
4-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-1,3-thiazol-2-one
CID 166239971
1-[2-(1-benzothiophen-3-yl)acetyl]piperidine-3-sulfonamide
CID 138995427
3-[1-[2-(3-benzylimidazol-4-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
CID 166239968
4-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-2H-phthalazin-1-one
CID 166196668
1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone
CID 124830985
(2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 10541446
1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 85178324
4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 39979475
1-[4-(1-benzothiophen-3-yl)butanoyl]piperidine-4-carboxamide
CID 119159265
3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 138002526
4-[2-(1-benzothiophen-3-yl)acetyl]-N-(2-chlorophenyl)piperazine-1-carboxamide
CID 46292798

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137159068) is 3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one is O=C(Cc1csc2ccccc12)N1CCC(c2n[nH]c(=O)[nH]2)CC1.
What is the InChIKey of 3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is MTDKTZGYHAYQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c22-15(9-12-10-24-14-4-2-1-3-13(12)14)21-7-5-11(6-8-21)16-18-17(23)20-19-16/h1-4,10-11H,5-9H2,(H2,18,19,20,23).
What are the key properties of 3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 342.42 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137159068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).