2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

C14H22N4O3S — CID 50967610

IUPAC2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(C2C=CS(=O)(=O)C2)c1=O
InChIInChI=1S/C14H22N4O3S/c1-2-17-13(9-11-3-6-15-7-4-11)16-18(14(17)19)12-5-8-22(20,21)10-12/h5,8,11-12,15H,2-4,6-7,9-10H2,1H3
InChIKeyXALVFSLRSRGBRN-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.09
Rot. Bonds4

About 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 50967610) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
PubChem CID50967610
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(C2C=CS(=O)(=O)C2)c1=O
InChIInChI=1S/C14H22N4O3S/c1-2-17-13(9-11-3-6-15-7-4-11)16-18(14(17)19)12-5-8-22(20,21)10-12/h5,8,11-12,15H,2-4,6-7,9-10H2,1H3
InChIKeyXALVFSLRSRGBRN-UHFFFAOYSA-N
XLogP0.09
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride
CID 154924794
4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one
CID 50949274
2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 50961232
2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 50956105
4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride
CID 154892633
2-[[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride
CID 154892433
4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 95553065
1-ethyl-3-(piperidin-4-ylmethyl)imidazol-2-one
CID 80580950
4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]piperidine
CID 82494193
4-[(3-ethylimidazol-4-yl)methyl]piperidine
CID 84665127
4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 79605795
4-[(1-propan-2-ylimidazol-2-yl)methyl]piperidine
CID 84734211

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (CID 50967610) is 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is CCn1c(CC2CCNCC2)nn(C2C=CS(=O)(=O)C2)c1=O.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is XALVFSLRSRGBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-2-17-13(9-11-3-6-15-7-4-11)16-18(14(17)19)12-5-8-22(20,21)10-12/h5,8,11-12,15H,2-4,6-7,9-10H2,1H3.
What are the key properties of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 326.42 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 50967610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).