2-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazolidin-3-one

C6H9N5OS2 — CID 21454632

IUPAC2-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazolidin-3-one
SMILESCSc1nnc(N2CNN(C)C2=O)s1
InChIInChI=1S/C6H9N5OS2/c1-10-6(12)11(3-7-10)4-8-9-5(13-2)14-4/h7H,3H2,1-2H3
InChIKeyIPBOCDGWHZEBHP-UHFFFAOYSA-N
MW231.31 g/mol
LogP0.59
Rot. Bonds2

About 2-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazolidin-3-one

2-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazolidin-3-one (PubChem CID 21454632) has the molecular formula C6H9N5OS2 and a molecular weight of 231.31 g/mol. Its IUPAC name is 2-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name2-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazolidin-3-one
PubChem CID21454632
Molecular FormulaC6H9N5OS2
Molecular Weight231.31 g/mol
Exact Mass231.02
IUPAC Name2-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazolidin-3-one
SMILESCSc1nnc(N2CNN(C)C2=O)s1
InChIInChI=1S/C6H9N5OS2/c1-10-6(12)11(3-7-10)4-8-9-5(13-2)14-4/h7H,3H2,1-2H3
InChIKeyIPBOCDGWHZEBHP-UHFFFAOYSA-N
XLogP0.59
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazolidin-3-one?
The IUPAC name of 2-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazolidin-3-one (CID 21454632) is 2-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazolidin-3-one.
What is the SMILES notation for 2-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazolidin-3-one?
The canonical SMILES for 2-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazolidin-3-one is CSc1nnc(N2CNN(C)C2=O)s1.
What is the InChIKey of 2-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazolidin-3-one?
The InChIKey is IPBOCDGWHZEBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5OS2/c1-10-6(12)11(3-7-10)4-8-9-5(13-2)14-4/h7H,3H2,1-2H3.
What are the key properties of 2-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazolidin-3-one?
2-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazolidin-3-one has a molecular weight of 231.31 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazolidin-3-one is sourced from PubChem (CID 21454632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).