6-(5-nitrofuran-2-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C11H11N5O3S2 — CID 139029540

IUPAC6-(5-nitrofuran-2-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCSCc1nnc2sc(-c3ccc([N+](=O)[O-])o3)nn12
InChIInChI=1S/C11H11N5O3S2/c1-2-5-20-6-8-12-13-11-15(8)14-10(21-11)7-3-4-9(19-7)16(17)18/h3-4H,2,5-6H2,1H3
InChIKeyDUUFNIJEEFFWSU-UHFFFAOYSA-N
MW325.38 g/mol
LogP3.00
Rot. Bonds6

About 6-(5-nitrofuran-2-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(5-nitrofuran-2-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 139029540) has the molecular formula C11H11N5O3S2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 6-(5-nitrofuran-2-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(5-nitrofuran-2-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID139029540
Molecular FormulaC11H11N5O3S2
Molecular Weight325.38 g/mol
Exact Mass325.03
IUPAC Name6-(5-nitrofuran-2-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCSCc1nnc2sc(-c3ccc([N+](=O)[O-])o3)nn12
InChIInChI=1S/C11H11N5O3S2/c1-2-5-20-6-8-12-13-11-15(8)14-10(21-11)7-3-4-9(19-7)16(17)18/h3-4H,2,5-6H2,1H3
InChIKeyDUUFNIJEEFFWSU-UHFFFAOYSA-N
XLogP3.00
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-nitrofuran-2-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(5-nitrofuran-2-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 139029540) is 6-(5-nitrofuran-2-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(5-nitrofuran-2-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(5-nitrofuran-2-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCSCc1nnc2sc(-c3ccc([N+](=O)[O-])o3)nn12.
What is the InChIKey of 6-(5-nitrofuran-2-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DUUFNIJEEFFWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3S2/c1-2-5-20-6-8-12-13-11-15(8)14-10(21-11)7-3-4-9(19-7)16(17)18/h3-4H,2,5-6H2,1H3.
What are the key properties of 6-(5-nitrofuran-2-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(5-nitrofuran-2-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 325.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-nitrofuran-2-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 139029540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).