1,2,3,4-thiatriazol-5-amine

• ChemBase ID: 113360
• Molecular Formular: CH2N4S
• Molecular Mass: 102.11838
• Monoisotopic Mass: 102.00001708
• SMILES: n1c(snn1)N
• Canonical SMILES: Nc1nnns1
• InChI: InChI=1S/CH2N4S/c2-1-3-4-5-6-1/h(H2,2,3,5)
• InChIKey: NFSGFYBDMKUQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-thiatriazol-5-amine
• IUPAC Traditional name: 1,2,3,4-thiatriazol-5-amine
• Synonyms: 1,2,3,4-thiatriazol-5-amine; [1,2,3,4]Thiatriazol-5-ylamine

Database IDs

• CAS Number: 6630-99-5
• MDL Number: MFCD00159813
• PubChem SID: 162097847
• PubChem CID: 244725

CALCULATED PROPERTIES

• Acid pKa: 11.858121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17350617
• LogD (pH = 7.4): -0.1735201
• Log P: -0.17350587
• Molar Refractivity: 24.6525 cm^3
• Polarizability: 7.768888 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Partition Coefficient: -1.913
• Hydrophobicity(logP): -1.176

Product Information

• Purity: 95%; 95+%