5-(4-methoxyphenoxymethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 14837
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: c1(COc2ccc(cc2)OC)nnc(s1)N
• Canonical SMILES: COc1ccc(cc1)OCc1nnc(s1)N
• InChI: InChI=1S/C10H11N3O2S/c1-14-7-2-4-8(5-3-7)15-6-9-12-13-10(11)16-9/h2-5H,6H2,1H3,(H2,11,13)
• InChIKey: BVYNFLPAMUDFSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenoxymethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-methoxyphenoxymethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-((4-methoxyphenoxy)methyl)-1,3,4-thiadiazol-2-amine; 5-(4-Methoxy-phenoxymethyl)-[1,3,4]thiadiazol-2-ylamine

Database IDs

• MDL Number: MFCD01346786
• PubChem SID: 160978144
• PubChem CID: 1089185

CALCULATED PROPERTIES

• Acid pKa: 14.093033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0859113
• LogD (pH = 7.4): 1.085913
• Log P: 1.085913
• Molar Refractivity: 62.4289 cm^3
• Polarizability: 23.066471 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false