4-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one

C8H12N6OS2 — CID 55129098

IUPAC4-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2nnsc2NC)n[nH]c1=O
InChIInChI=1S/C8H12N6OS2/c1-3-14-7(15)11-12-8(14)16-4-5-6(9-2)17-13-10-5/h9H,3-4H2,1-2H3,(H,11,15)
InChIKeyVGYDRHZOQXTJCD-UHFFFAOYSA-N
MW272.36 g/mol
LogP0.78
Rot. Bonds5

About 4-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 55129098) has the molecular formula C8H12N6OS2 and a molecular weight of 272.36 g/mol. Its IUPAC name is 4-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID55129098
Molecular FormulaC8H12N6OS2
Molecular Weight272.36 g/mol
Exact Mass272.05
IUPAC Name4-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2nnsc2NC)n[nH]c1=O
InChIInChI=1S/C8H12N6OS2/c1-3-14-7(15)11-12-8(14)16-4-5-6(9-2)17-13-10-5/h9H,3-4H2,1-2H3,(H,11,15)
InChIKeyVGYDRHZOQXTJCD-UHFFFAOYSA-N
XLogP0.78
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 55129098) is 4-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one is CCn1c(SCc2nnsc2NC)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is VGYDRHZOQXTJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6OS2/c1-3-14-7(15)11-12-8(14)16-4-5-6(9-2)17-13-10-5/h9H,3-4H2,1-2H3,(H,11,15).
What are the key properties of 4-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 272.36 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55129098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).