(3S)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butan-2-one

C11H14N4OS — CID 2146831

IUPAC(3S)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butan-2-one
SMILESCC(=O)[C@H](C)Sc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C11H14N4OS/c1-6-5-7(2)15-10(12-6)13-11(14-15)17-9(4)8(3)16/h5,9H,1-4H3/t9-/m0/s1
InChIKeyXKNGCNMIBQUFEM-VIFPVBQESA-N
MW250.33 g/mol
LogP1.81
Rot. Bonds3

About (3S)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butan-2-one

(3S)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butan-2-one (PubChem CID 2146831) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is (3S)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butan-2-one
PubChem CID2146831
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name(3S)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butan-2-one
SMILESCC(=O)[C@H](C)Sc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C11H14N4OS/c1-6-5-7(2)15-10(12-6)13-11(14-15)17-9(4)8(3)16/h5,9H,1-4H3/t9-/m0/s1
InChIKeyXKNGCNMIBQUFEM-VIFPVBQESA-N
XLogP1.81
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butan-2-one?
The IUPAC name of (3S)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butan-2-one (CID 2146831) is (3S)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butan-2-one.
What is the SMILES notation for (3S)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butan-2-one?
The canonical SMILES for (3S)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butan-2-one is CC(=O)[C@H](C)Sc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of (3S)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butan-2-one?
The InChIKey is XKNGCNMIBQUFEM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N4OS/c1-6-5-7(2)15-10(12-6)13-11(14-15)17-9(4)8(3)16/h5,9H,1-4H3/t9-/m0/s1.
What are the key properties of (3S)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butan-2-one?
(3S)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butan-2-one has a molecular weight of 250.33 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butan-2-one is sourced from PubChem (CID 2146831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).