4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one

C8H10N4O2S — CID 106376449

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCc1nc(Cn2c(=O)[nH][nH]c2=S)oc1C
InChIInChI=1S/C8H10N4O2S/c1-4-5(2)14-6(9-4)3-12-7(13)10-11-8(12)15/h3H2,1-2H3,(H,10,13)(H,11,15)
InChIKeySOQAJBLFEXDTPH-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.89
Rot. Bonds2

About 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one

4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 106376449) has the molecular formula C8H10N4O2S and a molecular weight of 226.26 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID106376449
Molecular FormulaC8H10N4O2S
Molecular Weight226.26 g/mol
Exact Mass226.05
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCc1nc(Cn2c(=O)[nH][nH]c2=S)oc1C
InChIInChI=1S/C8H10N4O2S/c1-4-5(2)14-6(9-4)3-12-7(13)10-11-8(12)15/h3H2,1-2H3,(H,10,13)(H,11,15)
InChIKeySOQAJBLFEXDTPH-UHFFFAOYSA-N
XLogP0.89
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 106374818
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 106374848
3-cyclopropyl-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 114180668
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 106377238
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrole-2,5-dione
CID 106373296
6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106374800
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 106374805
9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione
CID 106374810
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidine-2,4-dione
CID 106373100
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylpiperazine-2,5-dione
CID 106377205
7-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 106377433
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-iodopyridazin-3-one
CID 114553507

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 106376449) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is Cc1nc(Cn2c(=O)[nH][nH]c2=S)oc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is SOQAJBLFEXDTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S/c1-4-5(2)14-6(9-4)3-12-7(13)10-11-8(12)15/h3H2,1-2H3,(H,10,13)(H,11,15).
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 226.26 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 106376449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).