5-methoxy-1,3,4-thiadiazol-2-amine

• ChemBase ID: 60489
• Molecular Formular: C3H5N3OS
• Molecular Mass: 131.1563
• Monoisotopic Mass: 131.0153328
• SMILES: s1c(nnc1OC)N
• Canonical SMILES: COc1nnc(s1)N
• InChI: InChI=1S/C3H5N3OS/c1-7-3-6-5-2(4)8-3/h1H3,(H2,4,5)
• InChIKey: DRHLSQJZTGPDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-methoxy-1,3,4-thiadiazol-2-amine
• Synonyms: 5-Methoxy-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 16841-84-2
• MDL Number: MFCD11847516
• PubChem SID: 162026230
• PubChem CID: 12388755

CALCULATED PROPERTIES

• Acid pKa: 14.724286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1301939
• LogD (pH = 7.4): 0.13019466
• Log P: 0.1301947
• Molar Refractivity: 31.4994 cm^3
• Polarizability: 11.079444 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false