13-(2,4-dichlorophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine

• ChemBase ID: 61143
• Molecular Formular: C15H11Cl2N5
• Molecular Mass: 332.18734
• Monoisotopic Mass: 331.03915074
• SMILES: n12c(NC(=NC1c1c(cc(cc1)Cl)Cl)N)nc1c2cccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)C1N=C(N)Nc2n1c1ccccc1n2
• InChI: InChI=1S/C15H11Cl2N5/c16-8-5-6-9(10(17)7-8)13-20-14(18)21-15-19-11-3-1-2-4-12(11)22(13)15/h1-7,13H,(H3,18,19,20,21)
• InChIKey: NFLCLMQFIWHNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(2,4-dichlorophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine
• IUPAC Traditional name: 13-(2,4-dichlorophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine
• Synonyms: 4-(2,4-Dichlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

Database IDs

• MDL Number: MFCD06592467
• PubChem SID: 162026884
• PubChem CID: 6031442

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9066386
• LogD (pH = 7.4): 4.2711296
• Log P: 4.452015
• Molar Refractivity: 86.9449 cm^3
• Polarizability: 33.922104 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false