2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone

C16H24N6OS — CID 1434145

About 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone

2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone (PubChem CID 1434145) has the molecular formula C16H24N6OS and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
• PubChem CID: 1434145
• Molecular Formula: C16H24N6OS
• Molecular Weight: 348.48 g/mol
• Exact Mass: 348.17
• IUPAC Name: 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
• SMILES: CCc1c(C)nc(N)n2c(SCC(=O)N3CCC[C@@H](C)C3)nnc12
• InChI: InChI=1S/C16H24N6OS/c1-4-12-11(3)18-15(17)22-14(12)19-20-16(22)24-9-13(23)21-7-5-6-10(2)8-21/h10H,4-9H2,1-3H3,(H2,17,18)/t10-/m1/s1
• InChIKey: RCYYEBDCLOMNBE-SNVBAGLBSA-N
• XLogP: 1.93
• TPSA: 89.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.48
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?

The IUPAC name of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone (CID 1434145) is 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone.

What is the SMILES notation for 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?

The canonical SMILES for 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone is CCc1c(C)nc(N)n2c(SCC(=O)N3CCC[C@@H](C)C3)nnc12.

What is the InChIKey of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?

The InChIKey is RCYYEBDCLOMNBE-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H24N6OS/c1-4-12-11(3)18-15(17)22-14(12)19-20-16(22)24-9-13(23)21-7-5-6-10(2)8-21/h10H,4-9H2,1-3H3,(H2,17,18)/t10-/m1/s1.

What are the key properties of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone?

2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 348.48 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1-[(3R)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 1434145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).