5-methyl-2-propan-2-ylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C9H12N4OS — CID 10814033

IUPAC5-methyl-2-propan-2-ylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(SC(C)C)nc2n1
InChIInChI=1S/C9H12N4OS/c1-5(2)15-9-11-8-10-6(3)4-7(14)13(8)12-9/h4-5H,1-3H3,(H,10,11,12)
InChIKeyMRLJYVONQJVDAJ-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.23
Rot. Bonds2

About 5-methyl-2-propan-2-ylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-methyl-2-propan-2-ylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 10814033) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 5-methyl-2-propan-2-ylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-2-propan-2-ylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID10814033
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name5-methyl-2-propan-2-ylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(SC(C)C)nc2n1
InChIInChI=1S/C9H12N4OS/c1-5(2)15-9-11-8-10-6(3)4-7(14)13(8)12-9/h4-5H,1-3H3,(H,10,11,12)
InChIKeyMRLJYVONQJVDAJ-UHFFFAOYSA-N
XLogP1.23
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-ylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-2-propan-2-ylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 10814033) is 5-methyl-2-propan-2-ylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-2-propan-2-ylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-2-propan-2-ylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(SC(C)C)nc2n1.
What is the InChIKey of 5-methyl-2-propan-2-ylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MRLJYVONQJVDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-5(2)15-9-11-8-10-6(3)4-7(14)13(8)12-9/h4-5H,1-3H3,(H,10,11,12).
What are the key properties of 5-methyl-2-propan-2-ylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methyl-2-propan-2-ylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 224.29 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-ylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 10814033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).