ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate

C12H16N4O3S — CID 135732057

IUPACethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate
SMILESCCCc1cc(=O)[nH]c2nnc(SCC(=O)OCC)n12
InChIInChI=1S/C12H16N4O3S/c1-3-5-8-6-9(17)13-11-14-15-12(16(8)11)20-7-10(18)19-4-2/h6H,3-5,7H2,1-2H3,(H,13,14,17)
InChIKeyMONFLCIVOCMVQV-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.03
Rot. Bonds6

About ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate

ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate (PubChem CID 135732057) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate
PubChem CID135732057
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Nameethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate
SMILESCCCc1cc(=O)[nH]c2nnc(SCC(=O)OCC)n12
InChIInChI=1S/C12H16N4O3S/c1-3-5-8-6-9(17)13-11-14-15-12(16(8)11)20-7-10(18)19-4-2/h6H,3-5,7H2,1-2H3,(H,13,14,17)
InChIKeyMONFLCIVOCMVQV-UHFFFAOYSA-N
XLogP1.03
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate (CID 135732057) is ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate is CCCc1cc(=O)[nH]c2nnc(SCC(=O)OCC)n12.
What is the InChIKey of ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate?
The InChIKey is MONFLCIVOCMVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-3-5-8-6-9(17)13-11-14-15-12(16(8)11)20-7-10(18)19-4-2/h6H,3-5,7H2,1-2H3,(H,13,14,17).
What are the key properties of ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate?
ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate has a molecular weight of 296.35 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 135732057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).