3-(1,1-dioxothian-4-yl)-1,4-dihydro-1,2,4-triazol-5-one

C7H11N3O3S — CID 136999496

IUPAC3-(1,1-dioxothian-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCS(=O)(=O)CC2)[nH]1
InChIInChI=1S/C7H11N3O3S/c11-7-8-6(9-10-7)5-1-3-14(12,13)4-2-5/h5H,1-4H2,(H2,8,9,10,11)
InChIKeyQWAYZUHCJPLRBH-UHFFFAOYSA-N
MW217.25 g/mol
LogP-0.61
Rot. Bonds1

About 3-(1,1-dioxothian-4-yl)-1,4-dihydro-1,2,4-triazol-5-one

3-(1,1-dioxothian-4-yl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136999496) has the molecular formula C7H11N3O3S and a molecular weight of 217.25 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136999496
Molecular FormulaC7H11N3O3S
Molecular Weight217.25 g/mol
Exact Mass217.05
IUPAC Name3-(1,1-dioxothian-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCS(=O)(=O)CC2)[nH]1
InChIInChI=1S/C7H11N3O3S/c11-7-8-6(9-10-7)5-1-3-14(12,13)4-2-5/h5H,1-4H2,(H2,8,9,10,11)
InChIKeyQWAYZUHCJPLRBH-UHFFFAOYSA-N
XLogP-0.61
TPSA95.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,1-dioxothian-4-yl)-1H-1,2,4-triazole-3-carboxylic acid
CID 115045558
3-[1-(1,3-dioxolane-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 154851376
[2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine
CID 115037328
5-(1,1-dioxothian-4-yl)-1H-pyrimidine-2,4-dione
CID 117260555
4-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-1,3-thiazol-2-one
CID 166239971
3-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 138002521
N,N-dimethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 136543163
3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 167755293
2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one
CID 136965600
3-(5-bromo-1H-imidazol-2-yl)thiolane 1,1-dioxide
CID 117259132
5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one
CID 117105429
3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136539667

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(1,1-dioxothian-4-yl)-1,4-dihydro-1,2,4-triazol-5-one (CID 136999496) is 3-(1,1-dioxothian-4-yl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(C2CCS(=O)(=O)CC2)[nH]1.
What is the InChIKey of 3-(1,1-dioxothian-4-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is QWAYZUHCJPLRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3S/c11-7-8-6(9-10-7)5-1-3-14(12,13)4-2-5/h5H,1-4H2,(H2,8,9,10,11).
What are the key properties of 3-(1,1-dioxothian-4-yl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(1,1-dioxothian-4-yl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 217.25 g/mol, XLogP of -0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-4-yl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136999496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).