2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

C17H20N6O2S — CID 644698

IUPAC2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCCc1c(C)nc(N)n2c(SCC(=O)Nc3ccccc3OC)nnc12
InChIInChI=1S/C17H20N6O2S/c1-4-11-10(2)19-16(18)23-15(11)21-22-17(23)26-9-14(24)20-12-7-5-6-8-13(12)25-3/h5-8H,4,9H2,1-3H3,(H2,18,19)(H,20,24)
InChIKeyYPHJVSFDBXFXEF-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.32
Rot. Bonds6

About 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 644698) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID644698
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCCc1c(C)nc(N)n2c(SCC(=O)Nc3ccccc3OC)nnc12
InChIInChI=1S/C17H20N6O2S/c1-4-11-10(2)19-16(18)23-15(11)21-22-17(23)26-9-14(24)20-12-7-5-6-8-13(12)25-3/h5-8H,4,9H2,1-3H3,(H2,18,19)(H,20,24)
InChIKeyYPHJVSFDBXFXEF-UHFFFAOYSA-N
XLogP2.32
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 644698) is 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is CCc1c(C)nc(N)n2c(SCC(=O)Nc3ccccc3OC)nnc12.
What is the InChIKey of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is YPHJVSFDBXFXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-4-11-10(2)19-16(18)23-15(11)21-22-17(23)26-9-14(24)20-12-7-5-6-8-13(12)25-3/h5-8H,4,9H2,1-3H3,(H2,18,19)(H,20,24).
What are the key properties of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 372.45 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 644698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).