2-[(7-ethyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide

C13H15N5O2S2 — CID 129479969

IUPAC2-[(7-ethyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide
SMILESCCc1cc2nncn2c(SCC(=O)N[C@@H]2CCSC2=O)n1
InChIInChI=1S/C13H15N5O2S2/c1-2-8-5-10-17-14-7-18(10)13(15-8)22-6-11(19)16-9-3-4-21-12(9)20/h5,7,9H,2-4,6H2,1H3,(H,16,19)/t9-/m1/s1
InChIKeyIFPPJQONBQOIBA-SECBINFHSA-N
MW337.43 g/mol
LogP0.93
Rot. Bonds5

About 2-[(7-ethyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide

2-[(7-ethyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide (PubChem CID 129479969) has the molecular formula C13H15N5O2S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 2-[(7-ethyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(7-ethyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide
PubChem CID129479969
Molecular FormulaC13H15N5O2S2
Molecular Weight337.43 g/mol
Exact Mass337.07
IUPAC Name2-[(7-ethyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide
SMILESCCc1cc2nncn2c(SCC(=O)N[C@@H]2CCSC2=O)n1
InChIInChI=1S/C13H15N5O2S2/c1-2-8-5-10-17-14-7-18(10)13(15-8)22-6-11(19)16-9-3-4-21-12(9)20/h5,7,9H,2-4,6H2,1H3,(H,16,19)/t9-/m1/s1
InChIKeyIFPPJQONBQOIBA-SECBINFHSA-N
XLogP0.93
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(7-ethyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide (CID 129479969) is 2-[(7-ethyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(7-ethyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(7-ethyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide is CCc1cc2nncn2c(SCC(=O)N[C@@H]2CCSC2=O)n1.
What is the InChIKey of 2-[(7-ethyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide?
The InChIKey is IFPPJQONBQOIBA-SECBINFHSA-N. The full InChI is InChI=1S/C13H15N5O2S2/c1-2-8-5-10-17-14-7-18(10)13(15-8)22-6-11(19)16-9-3-4-21-12(9)20/h5,7,9H,2-4,6H2,1H3,(H,16,19)/t9-/m1/s1.
What are the key properties of 2-[(7-ethyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide?
2-[(7-ethyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide has a molecular weight of 337.43 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-ethyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide is sourced from PubChem (CID 129479969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).