5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one

C16H16N4O3S2 — CID 136696884

IUPAC5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
SMILESO=c1ccc(-c2nc(Cc3cccs3)nn2[C@@H]2CCS(=O)(=O)C2)c[nH]1
InChIInChI=1S/C16H16N4O3S2/c21-15-4-3-11(9-17-15)16-18-14(8-13-2-1-6-24-13)19-20(16)12-5-7-25(22,23)10-12/h1-4,6,9,12H,5,7-8,10H2,(H,17,21)/t12-/m1/s1
InChIKeyQSKZYLJKDAIATO-GFCCVEGCSA-N
MW376.46 g/mol
LogP1.65
Rot. Bonds4

About 5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one

5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one (PubChem CID 136696884) has the molecular formula C16H16N4O3S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
PubChem CID136696884
Molecular FormulaC16H16N4O3S2
Molecular Weight376.46 g/mol
Exact Mass376.07
IUPAC Name5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
SMILESO=c1ccc(-c2nc(Cc3cccs3)nn2[C@@H]2CCS(=O)(=O)C2)c[nH]1
InChIInChI=1S/C16H16N4O3S2/c21-15-4-3-11(9-17-15)16-18-14(8-13-2-1-6-24-13)19-20(16)12-5-7-25(22,23)10-12/h1-4,6,9,12H,5,7-8,10H2,(H,17,21)/t12-/m1/s1
InChIKeyQSKZYLJKDAIATO-GFCCVEGCSA-N
XLogP1.65
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one
CID 136710584
4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 72872447
(3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97455429
4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine
CID 72873243
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 55570392
6-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N,3-dimethyl-N-(thiophen-2-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 40897254
3-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 80518899
3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 162630320
1-(1,1-dioxothiolan-3-yl)-6-(4-fluorophenyl)-2-methyl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide
CID 66557550
(3R)-3-(5-phenyltetrazol-1-yl)thiolane 1,1-dioxide
CID 7164309
(3S)-3-(5-phenyltetrazol-1-yl)thiolane 1,1-dioxide
CID 7164310
2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione
CID 3655322

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one (CID 136696884) is 5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one is O=c1ccc(-c2nc(Cc3cccs3)nn2[C@@H]2CCS(=O)(=O)C2)c[nH]1.
What is the InChIKey of 5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The InChIKey is QSKZYLJKDAIATO-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N4O3S2/c21-15-4-3-11(9-17-15)16-18-14(8-13-2-1-6-24-13)19-20(16)12-5-7-25(22,23)10-12/h1-4,6,9,12H,5,7-8,10H2,(H,17,21)/t12-/m1/s1.
What are the key properties of 5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one has a molecular weight of 376.46 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 136696884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).