5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid

C13H8F4N4O2S — CID 158584691

IUPAC5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nnc(-c2ccc3cnc(F)cc3c2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H7FN4S.C2HF3O2/c12-9-4-8-3-6(1-2-7(8)5-14-9)10-15-16-11(13)17-10;3-2(4,5)1(6)7/h1-5H,(H2,13,16);(H,6,7)
InChIKeyHTRJWVUERUEHLV-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.11
Rot. Bonds1

About 5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid

5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 158584691) has the molecular formula C13H8F4N4O2S and a molecular weight of 360.29 g/mol. Its IUPAC name is 5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid
PubChem CID158584691
Molecular FormulaC13H8F4N4O2S
Molecular Weight360.29 g/mol
Exact Mass360.03
IUPAC Name5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nnc(-c2ccc3cnc(F)cc3c2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H7FN4S.C2HF3O2/c12-9-4-8-3-6(1-2-7(8)5-14-9)10-15-16-11(13)17-10;3-2(4,5)1(6)7/h1-5H,(H2,13,16);(H,6,7)
InChIKeyHTRJWVUERUEHLV-UHFFFAOYSA-N
XLogP3.11
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid (CID 158584691) is 5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid is Nc1nnc(-c2ccc3cnc(F)cc3c2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HTRJWVUERUEHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN4S.C2HF3O2/c12-9-4-8-3-6(1-2-7(8)5-14-9)10-15-16-11(13)17-10;3-2(4,5)1(6)7/h1-5H,(H2,13,16);(H,6,7).
What are the key properties of 5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid?
5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 360.29 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158584691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).