2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H10N4OS — CID 2033843

IUPAC2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C12H10N4OS/c1-18-12-14-11-13-9(7-10(17)16(11)15-12)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14,15)
InChIKeyGSHMWZICZVJZCJ-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.81
Rot. Bonds2

About 2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 2033843) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID2033843
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C12H10N4OS/c1-18-12-14-11-13-9(7-10(17)16(11)15-12)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14,15)
InChIKeyGSHMWZICZVJZCJ-UHFFFAOYSA-N
XLogP1.81
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 2033843) is 2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CSc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1.
What is the InChIKey of 2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GSHMWZICZVJZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-18-12-14-11-13-9(7-10(17)16(11)15-12)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14,15).
What are the key properties of 2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 258.31 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 2033843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).