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

C13H18N4OS — CID 2342606

IUPAC1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-3,3-dimethylbutan-2-one
SMILESCc1cc(C)n2c(SCC(=O)C(C)(C)C)nnc2n1
InChIInChI=1S/C13H18N4OS/c1-8-6-9(2)17-11(14-8)15-16-12(17)19-7-10(18)13(3,4)5/h6H,7H2,1-5H3
InChIKeyJKAZXDFBNQYBJU-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.45
Rot. Bonds3

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

1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 2342606) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID2342606
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-3,3-dimethylbutan-2-one
SMILESCc1cc(C)n2c(SCC(=O)C(C)(C)C)nnc2n1
InChIInChI=1S/C13H18N4OS/c1-8-6-9(2)17-11(14-8)15-16-12(17)19-7-10(18)13(3,4)5/h6H,7H2,1-5H3
InChIKeyJKAZXDFBNQYBJU-UHFFFAOYSA-N
XLogP2.45
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-3,3-dimethylbutan-2-one (CID 2342606) is 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-3,3-dimethylbutan-2-one is Cc1cc(C)n2c(SCC(=O)C(C)(C)C)nnc2n1.
What is the InChIKey of 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is JKAZXDFBNQYBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-8-6-9(2)17-11(14-8)15-16-12(17)19-7-10(18)13(3,4)5/h6H,7H2,1-5H3.
What are the key properties of 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-3,3-dimethylbutan-2-one?
1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 278.38 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 2342606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).