{12-chloro-9-[2-chloro(2H4)phenyl]-2,4,5,8-tetraazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methanol

• ChemBase ID: 171401
• Molecular Formular: C17H12Cl2N4O
• Molecular Mass: 359.20938
• Monoisotopic Mass: 358.03881638
• SMILES: c1(ccccc1C1=NCc2n(c3c1cc(cc3)Cl)c(nn2)CO)Cl
• Canonical SMILES: OCc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1Cl)Cl
• InChI: InChI=1S/C17H12Cl2N4O/c18-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)19)20-8-15-21-22-16(9-24)23(14)15/h1-7,24H,8-9H2
• InChIKey: BHUYWUDMVCLHND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {12-chloro-9-[2-chloro(^2H₄)phenyl]-2,4,5,8-tetraazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methanol
• IUPAC Traditional name: {12-chloro-9-[2-chloro(^2H₄)phenyl]-2,4,5,8-tetraazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methanol
• Synonyms: 8-Chloro-6-(2-chlorophenyl-d4)-4H-s-triazolo[4,3-a][1,4]benzodiazepin-1-methanol; α-Hydroxytriazolam-d4; 1-Hydroxytriazolam-d4; 1'-Hydroxy Triazolam-d4

Database IDs

• CAS Number: 145225-01-0
• PubChem SID: 164227311
• PubChem CID: 71749391

CALCULATED PROPERTIES

• Acid pKa: 13.716121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0131626
• LogD (pH = 7.4): 2.0361981
• Log P: 2.0365
• Molar Refractivity: 105.386 cm^3
• Polarizability: 36.00801 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H971327

A labelled metabolite of Triazolam (T767380).

REFERENCES

• Boxenbaum, H., et al.: J. Pharm. Pharm. Sci., 2, 47 (1999)
• Perloff, M., et al.: J. Pharmacol. Exp. Ther., 292, 618 (1999)
• Patki, K., et al.: Drug Metab. Dispos., 31, 938 (1999)