5-(aminomethyl)-3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol hydrochloride

• ChemBase ID: 55429
• Molecular Formular: C12H13ClN6O
• Molecular Mass: 292.72422
• Monoisotopic Mass: 292.08393675
• SMILES: n1(nnc2c1nc(nc2O)CN)Cc1ccccc1.Cl
• Canonical SMILES: NCc1nc(O)c2c(n1)n(nn2)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H12N6O.ClH/c13-6-9-14-11-10(12(19)15-9)16-17-18(11)7-8-4-2-1-3-5-8;/h1-5H,6-7,13H2,(H,14,15,19);1H
• InChIKey: ULSYYZCXCDJJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)-3-benzyl-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol hydrochloride
• Synonyms: 5-(Aminomethyl)-3-benzyl-3H-[1,2,3]triazolo-[4,5-d]pyrimidin-7-ol hydrochloride

Database IDs

• MDL Number: MFCD16618425
• PubChem SID: 162060192
• PubChem CID: 71299314

CALCULATED PROPERTIES

• Acid pKa: 11.090154
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.46053818
• LogD (pH = 7.4): 1.1052537
• Log P: 1.3936739
• Molar Refractivity: 80.7821 cm^3
• Polarizability: 26.670803 Å^3
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false