sodium 5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C7H8N4NaOS+ — CID 19064288

IUPACsodium 5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nc2nc(C)cc(=O)n2[nH]1.[Na+]
InChIInChI=1S/C7H8N4OS.Na/c1-4-3-5(12)11-6(8-4)9-7(10-11)13-2;/h3H,1-2H3,(H,8,9,10);/q;+1
InChIKeyGXXQWALEQSNZDS-UHFFFAOYSA-N
MW219.22 g/mol
LogP-2.55
Rot. Bonds1

About sodium 5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

sodium 5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 19064288) has the molecular formula C7H8N4NaOS+ and a molecular weight of 219.22 g/mol. Its IUPAC name is sodium 5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Namesodium 5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID19064288
Molecular FormulaC7H8N4NaOS+
Molecular Weight219.22 g/mol
Exact Mass219.03
IUPAC Namesodium 5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nc2nc(C)cc(=O)n2[nH]1.[Na+]
InChIInChI=1S/C7H8N4OS.Na/c1-4-3-5(12)11-6(8-4)9-7(10-11)13-2;/h3H,1-2H3,(H,8,9,10);/q;+1
InChIKeyGXXQWALEQSNZDS-UHFFFAOYSA-N
XLogP-2.55
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 5-2.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of sodium 5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 19064288) is sodium 5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for sodium 5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for sodium 5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CSc1nc2nc(C)cc(=O)n2[nH]1.[Na+].
What is the InChIKey of sodium 5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GXXQWALEQSNZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS.Na/c1-4-3-5(12)11-6(8-4)9-7(10-11)13-2;/h3H,1-2H3,(H,8,9,10);/q;+1.
What are the key properties of sodium 5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
sodium 5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 219.22 g/mol, XLogP of -2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 19064288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).