10-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-3-amine

• ChemBase ID: 113796
• Molecular Formular: C9H8N4S
• Molecular Mass: 204.25162
• Monoisotopic Mass: 204.04696728
• SMILES: n12c(nnc1N)sc1c2ccc(c1)C
• Canonical SMILES: Cc1ccc2c(c1)sc1n2c(N)nn1
• InChI: InChI=1S/C9H8N4S/c1-5-2-3-6-7(4-5)14-9-12-11-8(10)13(6)9/h2-4H,1H3,(H2,10,11)
• InChIKey: ZKXNKMALIYTLJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-3-amine
• IUPAC Traditional name: 10-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-3-amine
• Synonyms: 7-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-amine

Database IDs

• MDL Number: MFCD04971787
• PubChem SID: 162100532
• PubChem CID: 2771038

CALCULATED PROPERTIES

• Acid pKa: 18.700962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2868648
• LogD (pH = 7.4): 1.2868996
• Log P: 1.2869
• Molar Refractivity: 69.0553 cm^3
• Polarizability: 21.501404 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.075

Product Information

• Purity: 95+%