5-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium

C15H19FN5S2+ — CID 2040119

IUPAC5-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium
SMILES[NH3+]CCCCCc1nnc2sc(SCc3ccccc3F)nn12
InChIInChI=1S/C15H18FN5S2/c16-12-7-4-3-6-11(12)10-22-15-20-21-13(8-2-1-5-9-17)18-19-14(21)23-15/h3-4,6-7H,1-2,5,8-10,17H2/p+1
InChIKeyDDMVHELQRCKBKV-UHFFFAOYSA-O
MW352.48 g/mol
LogP2.57
Rot. Bonds8

About 5-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium

5-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium (PubChem CID 2040119) has the molecular formula C15H19FN5S2+ and a molecular weight of 352.48 g/mol. Its IUPAC name is 5-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium.

Molecular Properties

Compound Name5-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium
PubChem CID2040119
Molecular FormulaC15H19FN5S2+
Molecular Weight352.48 g/mol
Exact Mass352.11
IUPAC Name5-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium
SMILES[NH3+]CCCCCc1nnc2sc(SCc3ccccc3F)nn12
InChIInChI=1S/C15H18FN5S2/c16-12-7-4-3-6-11(12)10-22-15-20-21-13(8-2-1-5-9-17)18-19-14(21)23-15/h3-4,6-7H,1-2,5,8-10,17H2/p+1
InChIKeyDDMVHELQRCKBKV-UHFFFAOYSA-O
XLogP2.57
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium 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-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium?
The IUPAC name of 5-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium (CID 2040119) is 5-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium.
What is the SMILES notation for 5-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium?
The canonical SMILES for 5-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium is [NH3+]CCCCCc1nnc2sc(SCc3ccccc3F)nn12.
What is the InChIKey of 5-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium?
The InChIKey is DDMVHELQRCKBKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18FN5S2/c16-12-7-4-3-6-11(12)10-22-15-20-21-13(8-2-1-5-9-17)18-19-14(21)23-15/h3-4,6-7H,1-2,5,8-10,17H2/p+1.
What are the key properties of 5-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium?
5-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium has a molecular weight of 352.48 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium is sourced from PubChem (CID 2040119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).