5-[1-(4-methoxyphenoxy)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 14840
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: c1(C(Oc2ccc(cc2)OC)C)nnc(s1)N
• Canonical SMILES: COc1ccc(cc1)OC(c1nnc(s1)N)C
• InChI: InChI=1S/C11H13N3O2S/c1-7(10-13-14-11(12)17-10)16-9-5-3-8(15-2)4-6-9/h3-7H,1-2H3,(H2,12,14)
• InChIKey: URBXOLLFWDVJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(4-methoxyphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[1-(4-methoxyphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[1-(4-Methoxy-phenoxy)-ethyl]-[1,3,4]thiadiazol-2-ylamine

Database IDs

• MDL Number: MFCD04113989
• PubChem SID: 160978147
• PubChem CID: 3155971

CALCULATED PROPERTIES

• Acid pKa: 14.083447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6546756
• LogD (pH = 7.4): 1.6546772
• Log P: 1.6546773
• Molar Refractivity: 66.9228 cm^3
• Polarizability: 24.895247 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