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

C11H11N5O3S2 — CID 138106526

IUPAC6-(5-nitrofuran-2-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)SCc1nnc2sc(-c3ccc([N+](=O)[O-])o3)nn12
InChIInChI=1S/C11H11N5O3S2/c1-6(2)20-5-8-12-13-11-15(8)14-10(21-11)7-3-4-9(19-7)16(17)18/h3-4,6H,5H2,1-2H3
InChIKeyUWYOHQRNROFVAT-UHFFFAOYSA-N
MW325.38 g/mol
LogP3.00
Rot. Bonds5

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

6-(5-nitrofuran-2-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 138106526) has the molecular formula C11H11N5O3S2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 6-(5-nitrofuran-2-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(5-nitrofuran-2-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID138106526
Molecular FormulaC11H11N5O3S2
Molecular Weight325.38 g/mol
Exact Mass325.03
IUPAC Name6-(5-nitrofuran-2-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)SCc1nnc2sc(-c3ccc([N+](=O)[O-])o3)nn12
InChIInChI=1S/C11H11N5O3S2/c1-6(2)20-5-8-12-13-11-15(8)14-10(21-11)7-3-4-9(19-7)16(17)18/h3-4,6H,5H2,1-2H3
InChIKeyUWYOHQRNROFVAT-UHFFFAOYSA-N
XLogP3.00
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(5-nitrofuran-2-yl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 139029540
6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 139029571
6-(2,3-dimethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 139029567
N-ethyl-3-(5-nitrofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 56680160
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-5-nitrofuran-2-carboxamide
CID 3325922
6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106531
2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
CID 25058671
6-(1-benzofuran-2-yl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3161201
3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134716756
6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106521
6-(naphthalen-1-yloxymethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 139029606
6-[5-(3,4-dichlorophenyl)furan-2-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 18824087

Frequently Asked Questions

What is the IUPAC name of 6-(5-nitrofuran-2-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(5-nitrofuran-2-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 138106526) is 6-(5-nitrofuran-2-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(5-nitrofuran-2-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(5-nitrofuran-2-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)SCc1nnc2sc(-c3ccc([N+](=O)[O-])o3)nn12.
What is the InChIKey of 6-(5-nitrofuran-2-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UWYOHQRNROFVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3S2/c1-6(2)20-5-8-12-13-11-15(8)14-10(21-11)7-3-4-9(19-7)16(17)18/h3-4,6H,5H2,1-2H3.
What are the key properties of 6-(5-nitrofuran-2-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(5-nitrofuran-2-yl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 325.38 g/mol, XLogP of 3.00, 5 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-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 138106526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).