3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C9H12N6OS2 — CID 80891780

IUPAC3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(N)nc(SC)n2)n[nH]c1=O
InChIInChI=1S/C9H12N6OS2/c1-3-15-8(16)13-14-9(15)18-6-4-5(10)11-7(12-6)17-2/h4H,3H2,1-2H3,(H,13,16)(H2,10,11,12)
InChIKeyBGKLODCPORGQLK-UHFFFAOYSA-N
MW284.37 g/mol
LogP0.84
Rot. Bonds4

About 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 80891780) has the molecular formula C9H12N6OS2 and a molecular weight of 284.37 g/mol. Its IUPAC name is 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID80891780
Molecular FormulaC9H12N6OS2
Molecular Weight284.37 g/mol
Exact Mass284.05
IUPAC Name3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(N)nc(SC)n2)n[nH]c1=O
InChIInChI=1S/C9H12N6OS2/c1-3-15-8(16)13-14-9(15)18-6-4-5(10)11-7(12-6)17-2/h4H,3H2,1-2H3,(H,13,16)(H2,10,11,12)
InChIKeyBGKLODCPORGQLK-UHFFFAOYSA-N
XLogP0.84
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 80891780) is 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2cc(N)nc(SC)n2)n[nH]c1=O.
What is the InChIKey of 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is BGKLODCPORGQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6OS2/c1-3-15-8(16)13-14-9(15)18-6-4-5(10)11-7(12-6)17-2/h4H,3H2,1-2H3,(H,13,16)(H2,10,11,12).
What are the key properties of 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 284.37 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80891780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).