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

C14H20N4O3S — CID 136890981

IUPACethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate
SMILESCCCc1cc(=O)[nH]c2nnc(S[C@H](CC)C(=O)OCC)n12
InChIInChI=1S/C14H20N4O3S/c1-4-7-9-8-11(19)15-13-16-17-14(18(9)13)22-10(5-2)12(20)21-6-3/h8,10H,4-7H2,1-3H3,(H,15,16,19)/t10-/m1/s1
InChIKeyNCPXIBMYHRWWCD-SNVBAGLBSA-N
MW324.41 g/mol
LogP1.80
Rot. Bonds7

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

ethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate (PubChem CID 136890981) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is ethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate
PubChem CID136890981
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Nameethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate
SMILESCCCc1cc(=O)[nH]c2nnc(S[C@H](CC)C(=O)OCC)n12
InChIInChI=1S/C14H20N4O3S/c1-4-7-9-8-11(19)15-13-16-17-14(18(9)13)22-10(5-2)12(20)21-6-3/h8,10H,4-7H2,1-3H3,(H,15,16,19)/t10-/m1/s1
InChIKeyNCPXIBMYHRWWCD-SNVBAGLBSA-N
XLogP1.80
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate?
The IUPAC name of ethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate (CID 136890981) is ethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate is CCCc1cc(=O)[nH]c2nnc(S[C@H](CC)C(=O)OCC)n12.
What is the InChIKey of ethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate?
The InChIKey is NCPXIBMYHRWWCD-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-4-7-9-8-11(19)15-13-16-17-14(18(9)13)22-10(5-2)12(20)21-6-3/h8,10H,4-7H2,1-3H3,(H,15,16,19)/t10-/m1/s1.
What are the key properties of ethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate?
ethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate has a molecular weight of 324.41 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate is sourced from PubChem (CID 136890981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).