3-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C9H11N7O2S2 — CID 107785469

IUPAC3-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCSc1nc(NN)cc(Sc2nc(=O)c(=O)[nH]n2C)n1
InChIInChI=1S/C9H11N7O2S2/c1-16-9(13-6(17)7(18)15-16)20-5-3-4(14-10)11-8(12-5)19-2/h3H,10H2,1-2H3,(H,15,18)(H,11,12,14)
InChIKeyOVBUYKHQVSJTID-UHFFFAOYSA-N
MW313.37 g/mol
LogP-0.58
Rot. Bonds4

About 3-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785469) has the molecular formula C9H11N7O2S2 and a molecular weight of 313.37 g/mol. Its IUPAC name is 3-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107785469
Molecular FormulaC9H11N7O2S2
Molecular Weight313.37 g/mol
Exact Mass313.04
IUPAC Name3-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCSc1nc(NN)cc(Sc2nc(=O)c(=O)[nH]n2C)n1
InChIInChI=1S/C9H11N7O2S2/c1-16-9(13-6(17)7(18)15-16)20-5-3-4(14-10)11-8(12-5)19-2/h3H,10H2,1-2H3,(H,15,18)(H,11,12,14)
InChIKeyOVBUYKHQVSJTID-UHFFFAOYSA-N
XLogP-0.58
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107785469) is 3-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is CSc1nc(NN)cc(Sc2nc(=O)c(=O)[nH]n2C)n1.
What is the InChIKey of 3-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is OVBUYKHQVSJTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O2S2/c1-16-9(13-6(17)7(18)15-16)20-5-3-4(14-10)11-8(12-5)19-2/h3H,10H2,1-2H3,(H,15,18)(H,11,12,14).
What are the key properties of 3-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 313.37 g/mol, XLogP of -0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).