ethyl 1-[(1-sulfanylidene-3H-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl)methyl]piperidin-1-ium-4-carboxylate

C17H22N5O2S+ — CID 2486487

About ethyl 1-[(1-sulfanylidene-3H-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl)methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(1-sulfanylidene-3H-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 2486487) has the molecular formula C17H22N5O2S+ and a molecular weight of 360.46 g/mol. Its IUPAC name is ethyl 1-[(1-sulfanylidene-3H-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(1-sulfanylidene-3H-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
• PubChem CID: 2486487
• Molecular Formula: C17H22N5O2S+
• Molecular Weight: 360.46 g/mol
• Exact Mass: 360.15
• IUPAC Name: ethyl 1-[(1-sulfanylidene-3H-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
• SMILES: CCOC(=O)C1CC[NH+](Cn2[nH]c3nc4ccccc4n3c2=S)CC1
• InChI: InChI=1S/C17H21N5O2S/c1-2-24-15(23)12-7-9-20(10-8-12)11-21-17(25)22-14-6-4-3-5-13(14)18-16(22)19-21/h3-6,12H,2,7-11H2,1H3,(H,18,19)/p+1
• InChIKey: LPXAMOHIHIFUJW-UHFFFAOYSA-O
• XLogP: 1.16
• TPSA: 68.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.46
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-sulfanylidene-3H-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl)methyl]piperidin-1-ium-4-carboxylate?

The IUPAC name of ethyl 1-[(1-sulfanylidene-3H-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl)methyl]piperidin-1-ium-4-carboxylate (CID 2486487) is ethyl 1-[(1-sulfanylidene-3H-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl)methyl]piperidin-1-ium-4-carboxylate.

What is the SMILES notation for ethyl 1-[(1-sulfanylidene-3H-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl)methyl]piperidin-1-ium-4-carboxylate?

The canonical SMILES for ethyl 1-[(1-sulfanylidene-3H-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl)methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cn2[nH]c3nc4ccccc4n3c2=S)CC1.

What is the InChIKey of ethyl 1-[(1-sulfanylidene-3H-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl)methyl]piperidin-1-ium-4-carboxylate?

The InChIKey is LPXAMOHIHIFUJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N5O2S/c1-2-24-15(23)12-7-9-20(10-8-12)11-21-17(25)22-14-6-4-3-5-13(14)18-16(22)19-21/h3-6,12H,2,7-11H2,1H3,(H,18,19)/p+1.

What are the key properties of ethyl 1-[(1-sulfanylidene-3H-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl)methyl]piperidin-1-ium-4-carboxylate?

ethyl 1-[(1-sulfanylidene-3H-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(1-sulfanylidene-3H-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 2486487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).