formic acid;1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C16H24N6O4S — CID 154914696

About formic acid;1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

formic acid;1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 154914696) has the molecular formula C16H24N6O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is formic acid;1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: formic acid;1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 154914696
• Molecular Formula: C16H24N6O4S
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.16
• IUPAC Name: formic acid;1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: Cn1cnnc1SCC(=O)N1CCC(C(O)c2nccn2C)CC1.O=CO
• InChI: InChI=1S/C15H22N6O2S.CH2O2/c1-19-8-5-16-14(19)13(23)11-3-6-21(7-4-11)12(22)9-24-15-18-17-10-20(15)2;2-1-3/h5,8,10-11,13,23H,3-4,6-7,9H2,1-2H3;1H,(H,2,3)
• InChIKey: GAOQLBLRBAVETG-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 126.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of formic acid;1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 154914696) is formic acid;1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for formic acid;1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for formic acid;1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1cnnc1SCC(=O)N1CCC(C(O)c2nccn2C)CC1.O=CO.

What is the InChIKey of formic acid;1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is GAOQLBLRBAVETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2S.CH2O2/c1-19-8-5-16-14(19)13(23)11-3-6-21(7-4-11)12(22)9-24-15-18-17-10-20(15)2;2-1-3/h5,8,10-11,13,23H,3-4,6-7,9H2,1-2H3;1H,(H,2,3).

What are the key properties of formic acid;1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

formic acid;1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 396.47 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 154914696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).