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

C8H12N6OS2 — CID 55129276

IUPAC3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCNc1snnc1CSc1n[nH]c(=O)n1C
InChIInChI=1S/C8H12N6OS2/c1-3-9-6-5(10-13-17-6)4-16-8-12-11-7(15)14(8)2/h9H,3-4H2,1-2H3,(H,11,15)
InChIKeyYQBUPTNDVGEKJV-UHFFFAOYSA-N
MW272.36 g/mol
LogP0.68
Rot. Bonds5

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

3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 55129276) has the molecular formula C8H12N6OS2 and a molecular weight of 272.36 g/mol. Its IUPAC name is 3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID55129276
Molecular FormulaC8H12N6OS2
Molecular Weight272.36 g/mol
Exact Mass272.05
IUPAC Name3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCNc1snnc1CSc1n[nH]c(=O)n1C
InChIInChI=1S/C8H12N6OS2/c1-3-9-6-5(10-13-17-6)4-16-8-12-11-7(15)14(8)2/h9H,3-4H2,1-2H3,(H,11,15)
InChIKeyYQBUPTNDVGEKJV-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 55129276) is 3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is CCNc1snnc1CSc1n[nH]c(=O)n1C.
What is the InChIKey of 3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is YQBUPTNDVGEKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6OS2/c1-3-9-6-5(10-13-17-6)4-16-8-12-11-7(15)14(8)2/h9H,3-4H2,1-2H3,(H,11,15).
What are the key properties of 3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 272.36 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55129276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).