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

C7H8N6O2S2 — CID 107786722

IUPAC3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1nnc(N)s1
InChIInChI=1S/C7H8N6O2S2/c1-13-7(9-4(14)5(15)12-13)16-2-3-10-11-6(8)17-3/h2H2,1H3,(H2,8,11)(H,12,15)
InChIKeyBYTHRLYNFZQGDZ-UHFFFAOYSA-N
MW272.31 g/mol
LogP-0.81
Rot. Bonds3

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

3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786722) has the molecular formula C7H8N6O2S2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786722
Molecular FormulaC7H8N6O2S2
Molecular Weight272.31 g/mol
Exact Mass272.02
IUPAC Name3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1nnc(N)s1
InChIInChI=1S/C7H8N6O2S2/c1-13-7(9-4(14)5(15)12-13)16-2-3-10-11-6(8)17-3/h2H2,1H3,(H2,8,11)(H,12,15)
InChIKeyBYTHRLYNFZQGDZ-UHFFFAOYSA-N
XLogP-0.81
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 5-0.81
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-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786722) is 3-[(5-amino-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-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCc1nnc(N)s1.
What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is BYTHRLYNFZQGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N6O2S2/c1-13-7(9-4(14)5(15)12-13)16-2-3-10-11-6(8)17-3/h2H2,1H3,(H2,8,11)(H,12,15).
What are the key properties of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 272.31 g/mol, XLogP of -0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).