5-(1-methyl-1H-imidazol-2-yl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 243227
• Molecular Formular: C6H7N5S
• Molecular Mass: 181.21828
• Monoisotopic Mass: 181.04221625
• SMILES: c1(sc(nn1)N)c1n(ccn1)C
• Canonical SMILES: Nc1nnc(s1)c1nccn1C
• InChI: InChI=1S/C6H7N5S/c1-11-3-2-8-4(11)5-9-10-6(7)12-5/h2-3H,1H3,(H2,7,10)
• InChIKey: YXNPTJYRWDNXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-methyl-1H-imidazol-2-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(1-methylimidazol-2-yl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(1-methyl-1H-imidazol-2-yl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD21234595
• PubChem SID: 164299137
• PubChem CID: 10943078

CALCULATED PROPERTIES

• Acid pKa: 14.334421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07755098
• LogD (pH = 7.4): 0.11069447
• Log P: 0.11113713
• Molar Refractivity: 68.4814 cm^3
• Polarizability: 16.664701 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): -0.23

Product Information

• Purity: 95%