4-[[3-(hydroxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]-3H-1,3-thiazol-2-one

C7H8N4O2S2 — CID 106382431

IUPAC4-[[3-(hydroxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(Cn2c(CO)n[nH]c2=S)cs1
InChIInChI=1S/C7H8N4O2S2/c12-2-5-9-10-6(14)11(5)1-4-3-15-7(13)8-4/h3,12H,1-2H2,(H,8,13)(H,10,14)
InChIKeyCFEMLDCETSACOF-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.23
Rot. Bonds3

About 4-[[3-(hydroxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]-3H-1,3-thiazol-2-one

4-[[3-(hydroxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382431) has the molecular formula C7H8N4O2S2 and a molecular weight of 244.30 g/mol. Its IUPAC name is 4-[[3-(hydroxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[3-(hydroxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]-3H-1,3-thiazol-2-one
PubChem CID106382431
Molecular FormulaC7H8N4O2S2
Molecular Weight244.30 g/mol
Exact Mass244.01
IUPAC Name4-[[3-(hydroxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(Cn2c(CO)n[nH]c2=S)cs1
InChIInChI=1S/C7H8N4O2S2/c12-2-5-9-10-6(14)11(5)1-4-3-15-7(13)8-4/h3,12H,1-2H2,(H,8,13)(H,10,14)
InChIKeyCFEMLDCETSACOF-UHFFFAOYSA-N
XLogP0.23
TPSA86.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
CID 106382430

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[3-(hydroxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]-3H-1,3-thiazol-2-one (CID 106382431) is 4-[[3-(hydroxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[3-(hydroxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[3-(hydroxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(Cn2c(CO)n[nH]c2=S)cs1.
What is the InChIKey of 4-[[3-(hydroxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is CFEMLDCETSACOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2S2/c12-2-5-9-10-6(14)11(5)1-4-3-15-7(13)8-4/h3,12H,1-2H2,(H,8,13)(H,10,14).
What are the key properties of 4-[[3-(hydroxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]-3H-1,3-thiazol-2-one?
4-[[3-(hydroxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 244.30 g/mol, XLogP of 0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(hydroxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).