13-(thiophen-2-yl)-1,8,10,12-tetraazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaen-11-amine

• ChemBase ID: 229784
• Molecular Formular: C13H11N5S
• Molecular Mass: 269.32494
• Monoisotopic Mass: 269.07351638
• SMILES: n12c(NC(=NC1c1sccc1)N)nc1c2cccc1
• Canonical SMILES: NC1=NC(n2c(N1)nc1c2cccc1)c1cccs1
• InChI: InChI=1S/C13H11N5S/c14-12-16-11(10-6-3-7-19-10)18-9-5-2-1-4-8(9)15-13(18)17-12/h1-7,11H,(H3,14,15,16,17)
• InChIKey: MKXLYVVEBIMPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(thiophen-2-yl)-1,8,10,12-tetraazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,11-pentaen-11-amine
• IUPAC Traditional name: 13-(thiophen-2-yl)-1,8,10,12-tetraazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,11-pentaen-11-amine
• Synonyms: 4-Thiophen-2-yl-1,4-dihydro-benzo[4,5]imidazo[1,2-a][1,3,5]triazin-2-ylamine

Database IDs

• CAS Number: 78650-08-5
• MDL Number: MFCD02699608
• PubChem SID: 164285694
• PubChem CID: 5940864

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4066232
• LogD (pH = 7.4): 2.8731384
• Log P: 3.1568067
• Molar Refractivity: 74.2252 cm^3
• Polarizability: 28.830807 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%