3-ethyl-N-(propan-2-ylideneamino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C8H12N6S — CID 91687144

IUPAC3-ethyl-N-(propan-2-ylideneamino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCCc1nnc2sc(NN=C(C)C)nn12
InChIInChI=1S/C8H12N6S/c1-4-6-10-12-8-14(6)13-7(15-8)11-9-5(2)3/h4H2,1-3H3,(H,11,13)
InChIKeyDXQCSFZARXAPDB-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.56
Rot. Bonds3

About 3-ethyl-N-(propan-2-ylideneamino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

3-ethyl-N-(propan-2-ylideneamino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 91687144) has the molecular formula C8H12N6S and a molecular weight of 224.29 g/mol. Its IUPAC name is 3-ethyl-N-(propan-2-ylideneamino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound Name3-ethyl-N-(propan-2-ylideneamino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID91687144
Molecular FormulaC8H12N6S
Molecular Weight224.29 g/mol
Exact Mass224.08
IUPAC Name3-ethyl-N-(propan-2-ylideneamino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCCc1nnc2sc(NN=C(C)C)nn12
InChIInChI=1S/C8H12N6S/c1-4-6-10-12-8-14(6)13-7(15-8)11-9-5(2)3/h4H2,1-3H3,(H,11,13)
InChIKeyDXQCSFZARXAPDB-UHFFFAOYSA-N
XLogP1.56
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-N-(propan-2-ylideneamino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of 3-ethyl-N-(propan-2-ylideneamino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 91687144) is 3-ethyl-N-(propan-2-ylideneamino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for 3-ethyl-N-(propan-2-ylideneamino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for 3-ethyl-N-(propan-2-ylideneamino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is CCc1nnc2sc(NN=C(C)C)nn12.
What is the InChIKey of 3-ethyl-N-(propan-2-ylideneamino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is DXQCSFZARXAPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6S/c1-4-6-10-12-8-14(6)13-7(15-8)11-9-5(2)3/h4H2,1-3H3,(H,11,13).
What are the key properties of 3-ethyl-N-(propan-2-ylideneamino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
3-ethyl-N-(propan-2-ylideneamino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 224.29 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(propan-2-ylideneamino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 91687144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).