5H,6H-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-amine

• ChemBase ID: 115166
• Molecular Formular: C4H6N4S
• Molecular Mass: 142.18224
• Monoisotopic Mass: 142.03131721
• SMILES: n12c(nnc1N)SCC2
• Canonical SMILES: Nc1nnc2n1CCS2
• InChI: InChI=1S/C4H6N4S/c5-3-6-7-4-8(3)1-2-9-4/h1-2H2,(H2,5,6)
• InChIKey: AEPHDIQEIPWOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-amine
• IUPAC Traditional name: 5H,6H-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-amine
• Synonyms: 5,6-Dihydro-thiazolo[2,3-c][1,2,4]triazol-3-ylamine

Database IDs

• MDL Number: MFCD09743097
• PubChem SID: 162101227
• PubChem CID: 11423653

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1458625
• LogD (pH = 7.4): -0.14542456
• Log P: -0.14541897
• Molar Refractivity: 38.7658 cm^3
• Polarizability: 13.402259 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.269

Product Information

• Purity: 95+%