N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(2-nitrophenoxy)acetohydrazide

C18H18N6O6S — CID 34060706

About N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(2-nitrophenoxy)acetohydrazide

N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(2-nitrophenoxy)acetohydrazide (PubChem CID 34060706) has the molecular formula C18H18N6O6S and a molecular weight of 446.45 g/mol. Its IUPAC name is N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(2-nitrophenoxy)acetohydrazide.

Molecular Properties

• Compound Name: N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(2-nitrophenoxy)acetohydrazide
• PubChem CID: 34060706
• Molecular Formula: C18H18N6O6S
• Molecular Weight: 446.45 g/mol
• Exact Mass: 446.10
• IUPAC Name: N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(2-nitrophenoxy)acetohydrazide
• SMILES: CCn1c(SCC(=O)NNC(=O)COc2ccccc2[N+](=O)[O-])nnc1-c1ccco1
• InChI: InChI=1S/C18H18N6O6S/c1-2-23-17(14-8-5-9-29-14)21-22-18(23)31-11-16(26)20-19-15(25)10-30-13-7-4-3-6-12(13)24(27)28/h3-9H,2,10-11H2,1H3,(H,19,25)(H,20,26)
• InChIKey: MSOFGRVHVCMYJJ-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 154.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.45
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(2-nitrophenoxy)acetohydrazide?

The IUPAC name of N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(2-nitrophenoxy)acetohydrazide (CID 34060706) is N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(2-nitrophenoxy)acetohydrazide.

What is the SMILES notation for N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(2-nitrophenoxy)acetohydrazide?

The canonical SMILES for N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(2-nitrophenoxy)acetohydrazide is CCn1c(SCC(=O)NNC(=O)COc2ccccc2[N+](=O)[O-])nnc1-c1ccco1.

What is the InChIKey of N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(2-nitrophenoxy)acetohydrazide?

The InChIKey is MSOFGRVHVCMYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O6S/c1-2-23-17(14-8-5-9-29-14)21-22-18(23)31-11-16(26)20-19-15(25)10-30-13-7-4-3-6-12(13)24(27)28/h3-9H,2,10-11H2,1H3,(H,19,25)(H,20,26).

What are the key properties of N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(2-nitrophenoxy)acetohydrazide?

N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(2-nitrophenoxy)acetohydrazide has a molecular weight of 446.45 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(2-nitrophenoxy)acetohydrazide is sourced from PubChem (CID 34060706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).