1-[4-(furan-2-ylmethyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine

C22H27N5O4S — CID 55847422

About 1-[4-(furan-2-ylmethyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine

1-[4-(furan-2-ylmethyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine (PubChem CID 55847422) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-[4-(furan-2-ylmethyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine.

Molecular Properties

• Compound Name: 1-[4-(furan-2-ylmethyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine
• PubChem CID: 55847422
• Molecular Formula: C22H27N5O4S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.18
• IUPAC Name: 1-[4-(furan-2-ylmethyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine
• SMILES: CC1CC(C)CN(c2nnc(SCCOc3ccccc3[N+](=O)[O-])n2Cc2ccco2)C1
• InChI: InChI=1S/C22H27N5O4S/c1-16-12-17(2)14-25(13-16)21-23-24-22(26(21)15-18-6-5-9-30-18)32-11-10-31-20-8-4-3-7-19(20)27(28)29/h3-9,16-17H,10-15H2,1-2H3
• InChIKey: PDTGXOSVKOXJRY-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 99.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-ylmethyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine?

The IUPAC name of 1-[4-(furan-2-ylmethyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine (CID 55847422) is 1-[4-(furan-2-ylmethyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine.

What is the SMILES notation for 1-[4-(furan-2-ylmethyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine?

The canonical SMILES for 1-[4-(furan-2-ylmethyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine is CC1CC(C)CN(c2nnc(SCCOc3ccccc3[N+](=O)[O-])n2Cc2ccco2)C1.

What is the InChIKey of 1-[4-(furan-2-ylmethyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine?

The InChIKey is PDTGXOSVKOXJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-16-12-17(2)14-25(13-16)21-23-24-22(26(21)15-18-6-5-9-30-18)32-11-10-31-20-8-4-3-7-19(20)27(28)29/h3-9,16-17H,10-15H2,1-2H3.

What are the key properties of 1-[4-(furan-2-ylmethyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine?

1-[4-(furan-2-ylmethyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine has a molecular weight of 457.56 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(furan-2-ylmethyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine is sourced from PubChem (CID 55847422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).