propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate

C12H16N4O2S — CID 7183314

IUPACpropan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
SMILESCc1cc(C)n2nc(SCC(=O)OC(C)C)nc2n1
InChIInChI=1S/C12H16N4O2S/c1-7(2)18-10(17)6-19-12-14-11-13-8(3)5-9(4)16(11)15-12/h5,7H,6H2,1-4H3
InChIKeyVBJKMBORDUAFHM-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.78
Rot. Bonds4

About propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate

propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 7183314) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID7183314
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Namepropan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
SMILESCc1cc(C)n2nc(SCC(=O)OC(C)C)nc2n1
InChIInChI=1S/C12H16N4O2S/c1-7(2)18-10(17)6-19-12-14-11-13-8(3)5-9(4)16(11)15-12/h5,7H,6H2,1-4H3
InChIKeyVBJKMBORDUAFHM-UHFFFAOYSA-N
XLogP1.78
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate (CID 7183314) is propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate is Cc1cc(C)n2nc(SCC(=O)OC(C)C)nc2n1.
What is the InChIKey of propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is VBJKMBORDUAFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-7(2)18-10(17)6-19-12-14-11-13-8(3)5-9(4)16(11)15-12/h5,7H,6H2,1-4H3.
What are the key properties of propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 280.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 7183314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).