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

• ChemBase ID: 35488
• Molecular Formular: C6H9N5S
• Molecular Mass: 183.23416
• Monoisotopic Mass: 183.05786631
• SMILES: n12c(sc(n2)N)nnc1C(C)C
• Canonical SMILES: Nc1nn2c(s1)nnc2C(C)C
• InChI: InChI=1S/C6H9N5S/c1-3(2)4-8-9-6-11(4)10-5(7)12-6/h3H,1-2H3,(H2,7,10)
• InChIKey: YUIKTSIKJCEXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• IUPAC Traditional name: 3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• Synonyms: 3-isopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine; 3-Isopropyl[1,2,4]triazolo[3,4-b][1,3,4]-thiadiazol-6-amine

Database IDs

• CAS Number: 893746-03-7
• MDL Number: MFCD06803570
• PubChem SID: 160998795
• PubChem CID: 16489631

CALCULATED PROPERTIES

• Acid pKa: 14.586151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0441536
• LogD (pH = 7.4): 1.0441564
• Log P: 1.0441564
• Molar Refractivity: 69.6411 cm^3
• Polarizability: 16.912588 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false