2-amino-5-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C7H9N5OS — CID 47458760

IUPAC2-amino-5-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSCc1cc(=O)n2[nH]c(N)nc2n1
InChIInChI=1S/C7H9N5OS/c1-14-3-4-2-5(13)12-7(9-4)10-6(8)11-12/h2H,3H2,1H3,(H3,8,9,10,11)
InChIKeyBPARAHPUDVWGEW-UHFFFAOYSA-N
MW211.25 g/mol
LogP-0.14
Rot. Bonds2

About 2-amino-5-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-amino-5-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 47458760) has the molecular formula C7H9N5OS and a molecular weight of 211.25 g/mol. Its IUPAC name is 2-amino-5-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-5-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID47458760
Molecular FormulaC7H9N5OS
Molecular Weight211.25 g/mol
Exact Mass211.05
IUPAC Name2-amino-5-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSCc1cc(=O)n2[nH]c(N)nc2n1
InChIInChI=1S/C7H9N5OS/c1-14-3-4-2-5(13)12-7(9-4)10-6(8)11-12/h2H,3H2,1H3,(H3,8,9,10,11)
InChIKeyBPARAHPUDVWGEW-UHFFFAOYSA-N
XLogP-0.14
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-5-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 47458760) is 2-amino-5-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-amino-5-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-5-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CSCc1cc(=O)n2[nH]c(N)nc2n1.
What is the InChIKey of 2-amino-5-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BPARAHPUDVWGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5OS/c1-14-3-4-2-5(13)12-7(9-4)10-6(8)11-12/h2H,3H2,1H3,(H3,8,9,10,11).
What are the key properties of 2-amino-5-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-5-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 211.25 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 47458760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).