(E)-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide

C24H18N6O4S — CID 17335165

About (E)-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide

(E)-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17335165) has the molecular formula C24H18N6O4S and a molecular weight of 486.51 g/mol. Its IUPAC name is (E)-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 17335165
• Molecular Formula: C24H18N6O4S
• Molecular Weight: 486.51 g/mol
• Exact Mass: 486.11
• IUPAC Name: (E)-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
• SMILES: CCc1nnc2sc(-c3cccc(NC(=O)/C=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3)nn12
• InChI: InChI=1S/C24H18N6O4S/c1-2-21-26-27-24-29(21)28-23(35-24)15-6-5-7-16(14-15)25-22(31)13-11-17-10-12-20(34-17)18-8-3-4-9-19(18)30(32)33/h3-14H,2H2,1H3,(H,25,31)/b13-11+
• InChIKey: DTNXKVYUBSLSBF-ACCUITESSA-N
• XLogP: 5.24
• TPSA: 128.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.51
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 (E)-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide (CID 17335165) is (E)-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide is CCc1nnc2sc(-c3cccc(NC(=O)/C=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3)nn12.

What is the InChIKey of (E)-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is DTNXKVYUBSLSBF-ACCUITESSA-N. The full InChI is InChI=1S/C24H18N6O4S/c1-2-21-26-27-24-29(21)28-23(35-24)15-6-5-7-16(14-15)25-22(31)13-11-17-10-12-20(34-17)18-8-3-4-9-19(18)30(32)33/h3-14H,2H2,1H3,(H,25,31)/b13-11+.

What are the key properties of (E)-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?

(E)-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 486.51 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17335165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).