2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethanone

C17H23N5O2S — CID 124753532

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethanone

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 124753532) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethanone
• PubChem CID: 124753532
• Molecular Formula: C17H23N5O2S
• Molecular Weight: 361.47 g/mol
• Exact Mass: 361.16
• IUPAC Name: 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethanone
• SMILES: CCc1nc(SCC(=O)N2CCC([C@@H](O)c3ccccn3)CC2)n[nH]1
• InChI: InChI=1S/C17H23N5O2S/c1-2-14-19-17(21-20-14)25-11-15(23)22-9-6-12(7-10-22)16(24)13-5-3-4-8-18-13/h3-5,8,12,16,24H,2,6-7,9-11H2,1H3,(H,19,20,21)/t16-/m1/s1
• InChIKey: MERCSSHGCPGWNH-MRXNPFEDSA-N
• XLogP: 1.83
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.47
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethanone (CID 124753532) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethanone is CCc1nc(SCC(=O)N2CCC([C@@H](O)c3ccccn3)CC2)n[nH]1.

What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethanone?

The InChIKey is MERCSSHGCPGWNH-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-2-14-19-17(21-20-14)25-11-15(23)22-9-6-12(7-10-22)16(24)13-5-3-4-8-18-13/h3-5,8,12,16,24H,2,6-7,9-11H2,1H3,(H,19,20,21)/t16-/m1/s1.

What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethanone?

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 361.47 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 124753532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).