5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 17557
• Molecular Formular: C9H13N5S
• Molecular Mass: 223.29802
• Monoisotopic Mass: 223.08916644
• SMILES: n1(c(cc(n1)C)C)CCc1nnc(s1)N
• Canonical SMILES: Cc1nn(c(c1)C)CCc1nnc(s1)N
• InChI: InChI=1S/C9H13N5S/c1-6-5-7(2)14(13-6)4-3-8-11-12-9(10)15-8/h5H,3-4H2,1-2H3,(H2,10,12)
• InChIKey: XPCVJUWJYSVGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[2-(3,5-Dimethyl-pyrazol-1-yl)-ethyl]-[1,3,4]-thiadiazol-2-ylamine; 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 957484-31-0
• MDL Number: MFCD07395924
• PubChem SID: 160980864
• PubChem CID: 6492922

CALCULATED PROPERTIES

• Acid pKa: 14.953719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3940056
• LogD (pH = 7.4): 0.3970212
• Log P: 0.3970598
• Molar Refractivity: 72.8465 cm^3
• Polarizability: 21.884172 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false