1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

C16H16N6O3S — CID 58904938

IUPAC1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCC(OC(=O)CSc1nccc(-c2ccccn2)n1)c1n[nH]c(=O)n1C
InChIInChI=1S/C16H16N6O3S/c1-10(14-20-21-16(24)22(14)2)25-13(23)9-26-15-18-8-6-12(19-15)11-5-3-4-7-17-11/h3-8,10H,9H2,1-2H3,(H,21,24)
InChIKeyRPHQASBIXQHJAO-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.36
Rot. Bonds6

About 1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 58904938) has the molecular formula C16H16N6O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is 1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID58904938
Molecular FormulaC16H16N6O3S
Molecular Weight372.41 g/mol
Exact Mass372.10
IUPAC Name1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCC(OC(=O)CSc1nccc(-c2ccccn2)n1)c1n[nH]c(=O)n1C
InChIInChI=1S/C16H16N6O3S/c1-10(14-20-21-16(24)22(14)2)25-13(23)9-26-15-18-8-6-12(19-15)11-5-3-4-7-17-11/h3-8,10H,9H2,1-2H3,(H,21,24)
InChIKeyRPHQASBIXQHJAO-UHFFFAOYSA-N
XLogP1.36
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of 1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (CID 58904938) is 1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for 1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for 1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is CC(OC(=O)CSc1nccc(-c2ccccn2)n1)c1n[nH]c(=O)n1C.
What is the InChIKey of 1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is RPHQASBIXQHJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S/c1-10(14-20-21-16(24)22(14)2)25-13(23)9-26-15-18-8-6-12(19-15)11-5-3-4-7-17-11/h3-8,10H,9H2,1-2H3,(H,21,24).
What are the key properties of 1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 372.41 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 58904938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).