3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

C9H12N6O2S2 — CID 107786686

IUPAC3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCNc1nnc(CSc2nc(=O)c(=O)[nH]n2C)s1
InChIInChI=1S/C9H12N6O2S2/c1-3-10-8-13-12-5(19-8)4-18-9-11-6(16)7(17)14-15(9)2/h3-4H2,1-2H3,(H,10,13)(H,14,17)
InChIKeyJUOXECRTFIKONU-UHFFFAOYSA-N
MW300.37 g/mol
LogP0.04
Rot. Bonds5

About 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786686) has the molecular formula C9H12N6O2S2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786686
Molecular FormulaC9H12N6O2S2
Molecular Weight300.37 g/mol
Exact Mass300.05
IUPAC Name3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCNc1nnc(CSc2nc(=O)c(=O)[nH]n2C)s1
InChIInChI=1S/C9H12N6O2S2/c1-3-10-8-13-12-5(19-8)4-18-9-11-6(16)7(17)14-15(9)2/h3-4H2,1-2H3,(H,10,13)(H,14,17)
InChIKeyJUOXECRTFIKONU-UHFFFAOYSA-N
XLogP0.04
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786686) is 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is CCNc1nnc(CSc2nc(=O)c(=O)[nH]n2C)s1.
What is the InChIKey of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is JUOXECRTFIKONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2S2/c1-3-10-8-13-12-5(19-8)4-18-9-11-6(16)7(17)14-15(9)2/h3-4H2,1-2H3,(H,10,13)(H,14,17).
What are the key properties of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 300.37 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).