N-ethyl-3-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C9H8N6O3S — CID 56680160

IUPACN-ethyl-3-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCCNc1nn2c(-c3ccc([N+](=O)[O-])o3)nnc2s1
InChIInChI=1S/C9H8N6O3S/c1-2-10-8-13-14-7(11-12-9(14)19-8)5-3-4-6(18-5)15(16)17/h3-4H,2H2,1H3,(H,10,13)
InChIKeyLQCZQAQJVDWFRH-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.79
Rot. Bonds4

About N-ethyl-3-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

N-ethyl-3-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 56680160) has the molecular formula C9H8N6O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is N-ethyl-3-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound NameN-ethyl-3-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID56680160
Molecular FormulaC9H8N6O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC NameN-ethyl-3-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCCNc1nn2c(-c3ccc([N+](=O)[O-])o3)nnc2s1
InChIInChI=1S/C9H8N6O3S/c1-2-10-8-13-14-7(11-12-9(14)19-8)5-3-4-6(18-5)15(16)17/h3-4H,2H2,1H3,(H,10,13)
InChIKeyLQCZQAQJVDWFRH-UHFFFAOYSA-N
XLogP1.79
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of N-ethyl-3-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 56680160) is N-ethyl-3-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for N-ethyl-3-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for N-ethyl-3-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is CCNc1nn2c(-c3ccc([N+](=O)[O-])o3)nnc2s1.
What is the InChIKey of N-ethyl-3-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is LQCZQAQJVDWFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O3S/c1-2-10-8-13-14-7(11-12-9(14)19-8)5-3-4-6(18-5)15(16)17/h3-4H,2H2,1H3,(H,10,13).
What are the key properties of N-ethyl-3-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
N-ethyl-3-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 280.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 56680160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).