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

C7H8N4OS — CID 100934541

IUPAC2-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSCc1nc2nccc(=O)n2[nH]1
InChIInChI=1S/C7H8N4OS/c1-13-4-5-9-7-8-3-2-6(12)11(7)10-5/h2-3H,4H2,1H3,(H,8,9,10)
InChIKeyVNIDUQHFUSJKJT-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.28
Rot. Bonds2

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

2-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 100934541) has the molecular formula C7H8N4OS and a molecular weight of 196.23 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID100934541
Molecular FormulaC7H8N4OS
Molecular Weight196.23 g/mol
Exact Mass196.04
IUPAC Name2-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSCc1nc2nccc(=O)n2[nH]1
InChIInChI=1S/C7H8N4OS/c1-13-4-5-9-7-8-3-2-6(12)11(7)10-5/h2-3H,4H2,1H3,(H,8,9,10)
InChIKeyVNIDUQHFUSJKJT-UHFFFAOYSA-N
XLogP0.28
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-(1,2,4)triazolo(1,5-a)pyrimidin-7-ol
CID 14366580
2-Methyl-5-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4h)-one
CID 154229918
5-methyl-2-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 13750162
2-(Methylthio)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 13901887
2-ethylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 22468373
2-prop-2-enylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 67636015
2-(methylsulfonylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 100934542

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 100934541) is 2-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CSCc1nc2nccc(=O)n2[nH]1.
What is the InChIKey of 2-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VNIDUQHFUSJKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS/c1-13-4-5-9-7-8-3-2-6(12)11(7)10-5/h2-3H,4H2,1H3,(H,8,9,10).
What are the key properties of 2-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 196.23 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 100934541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).