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

C7H8N4O3S — CID 100934542

IUPAC2-(methylsulfonylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCS(=O)(=O)Cc1nc2nccc(=O)n2[nH]1
InChIInChI=1S/C7H8N4O3S/c1-15(13,14)4-5-9-7-8-3-2-6(12)11(7)10-5/h2-3H,4H2,1H3,(H,8,9,10)
InChIKeyBPAQQUZMWUKYIK-UHFFFAOYSA-N
MW228.23 g/mol
LogP-1.04
Rot. Bonds2

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

2-(methylsulfonylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 100934542) has the molecular formula C7H8N4O3S and a molecular weight of 228.23 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID100934542
Molecular FormulaC7H8N4O3S
Molecular Weight228.23 g/mol
Exact Mass228.03
IUPAC Name2-(methylsulfonylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCS(=O)(=O)Cc1nc2nccc(=O)n2[nH]1
InChIInChI=1S/C7H8N4O3S/c1-15(13,14)4-5-9-7-8-3-2-6(12)11(7)10-5/h2-3H,4H2,1H3,(H,8,9,10)
InChIKeyBPAQQUZMWUKYIK-UHFFFAOYSA-N
XLogP-1.04
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 100934541
CID 100934541

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(methylsulfonylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 100934542) is 2-(methylsulfonylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(methylsulfonylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(methylsulfonylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CS(=O)(=O)Cc1nc2nccc(=O)n2[nH]1.
What is the InChIKey of 2-(methylsulfonylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BPAQQUZMWUKYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O3S/c1-15(13,14)4-5-9-7-8-3-2-6(12)11(7)10-5/h2-3H,4H2,1H3,(H,8,9,10).
What are the key properties of 2-(methylsulfonylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(methylsulfonylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 228.23 g/mol, XLogP of -1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 100934542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).