5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C9H13N5OS — CID 66283954

IUPAC5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCSCCNc1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C9H13N5OS/c1-6-11-7(10-3-4-16-2)5-8-12-13-9(15)14(6)8/h5,10H,3-4H2,1-2H3,(H,13,15)
InChIKeyPKGOPLLMTJBPGK-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.50
Rot. Bonds4

About 5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283954) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is 5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283954
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCSCCNc1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C9H13N5OS/c1-6-11-7(10-3-4-16-2)5-8-12-13-9(15)14(6)8/h5,10H,3-4H2,1-2H3,(H,13,15)
InChIKeyPKGOPLLMTJBPGK-UHFFFAOYSA-N
XLogP0.50
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283954) is 5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CSCCNc1cc2n[nH]c(=O)n2c(C)n1.
What is the InChIKey of 5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is PKGOPLLMTJBPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-6-11-7(10-3-4-16-2)5-8-12-13-9(15)14(6)8/h5,10H,3-4H2,1-2H3,(H,13,15).
What are the key properties of 5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 239.30 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(2-methylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).