6-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyridazin-3-amine

• ChemBase ID: 731155
• Molecular Formular: C9H12N6S
• Molecular Mass: 236.29678
• Monoisotopic Mass: 236.08441541
• SMILES: n1c([nH]nc1)SCCNc1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C9H12N6S/c1-7-2-3-8(14-13-7)10-4-5-16-9-11-6-12-15-9/h2-3,6H,4-5H2,1H3,(H,10,14)(H,11,12,15)
• InChIKey: ZPZCYZQPHFOBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyridazin-3-amine
• IUPAC Traditional name: 6-methyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]pyridazin-3-amine
• Synonyms: 6-methyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-3-pyridazinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4079914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4046338
• LogD (pH = 7.4): 0.15913004
• Log P: 0.4465762
• Molar Refractivity: 68.2491 cm^3
• Polarizability: 23.754541 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.31
• LOG S: -2.04
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5