3-ethyl-6-[2-(4-nitropyrazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C10H11N7O2S — CID 19616292

IUPAC3-ethyl-6-[2-(4-nitropyrazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCc1nnc2sc(CCn3cc([N+](=O)[O-])cn3)nn12
InChIInChI=1S/C10H11N7O2S/c1-2-8-12-13-10-16(8)14-9(20-10)3-4-15-6-7(5-11-15)17(18)19/h5-6H,2-4H2,1H3
InChIKeySFCLFCQSEANEAG-UHFFFAOYSA-N
MW293.31 g/mol
LogP1.10
Rot. Bonds5

About 3-ethyl-6-[2-(4-nitropyrazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-ethyl-6-[2-(4-nitropyrazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 19616292) has the molecular formula C10H11N7O2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 3-ethyl-6-[2-(4-nitropyrazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-ethyl-6-[2-(4-nitropyrazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID19616292
Molecular FormulaC10H11N7O2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name3-ethyl-6-[2-(4-nitropyrazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCc1nnc2sc(CCn3cc([N+](=O)[O-])cn3)nn12
InChIInChI=1S/C10H11N7O2S/c1-2-8-12-13-10-16(8)14-9(20-10)3-4-15-6-7(5-11-15)17(18)19/h5-6H,2-4H2,1H3
InChIKeySFCLFCQSEANEAG-UHFFFAOYSA-N
XLogP1.10
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 51.10
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[2-(4-nitropyrazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-ethyl-6-[2-(4-nitropyrazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 19616292) is 3-ethyl-6-[2-(4-nitropyrazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-ethyl-6-[2-(4-nitropyrazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-ethyl-6-[2-(4-nitropyrazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCc1nnc2sc(CCn3cc([N+](=O)[O-])cn3)nn12.
What is the InChIKey of 3-ethyl-6-[2-(4-nitropyrazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SFCLFCQSEANEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N7O2S/c1-2-8-12-13-10-16(8)14-9(20-10)3-4-15-6-7(5-11-15)17(18)19/h5-6H,2-4H2,1H3.
What are the key properties of 3-ethyl-6-[2-(4-nitropyrazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-ethyl-6-[2-(4-nitropyrazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 293.31 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[2-(4-nitropyrazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 19616292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).