2-hydrazinyl-5-(methoxymethyl)-1,3,4-thiadiazole

• ChemBase ID: 245727
• Molecular Formular: C4H8N4OS
• Molecular Mass: 160.19752
• Monoisotopic Mass: 160.0418819
• SMILES: s1c(nnc1COC)NN
• Canonical SMILES: COCc1nnc(s1)NN
• InChI: InChI=1S/C4H8N4OS/c1-9-2-3-7-8-4(6-5)10-3/h2,5H2,1H3,(H,6,8)
• InChIKey: XGMNFKDBUFTWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-5-(methoxymethyl)-1,3,4-thiadiazole
• IUPAC Traditional name: 2-hydrazinyl-5-(methoxymethyl)-1,3,4-thiadiazole
• Synonyms: 2-hydrazinyl-5-(methoxymethyl)-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD11890860
• PubChem SID: 164301637
• PubChem CID: 39200931

CALCULATED PROPERTIES

• Acid pKa: 15.087737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6788472
• LogD (pH = 7.4): -1.6785634
• Log P: -0.2268723
• Molar Refractivity: 41.4633 cm^3
• Polarizability: 14.318679 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -0.198

Product Information

• Purity: 95%