5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethanamine trihydrochloride

• ChemBase ID: 64339
• Molecular Formular: C6H13Cl3N4
• Molecular Mass: 247.55322
• Monoisotopic Mass: 246.02057948
• SMILES: n12c(nnc1CCC2)CN.Cl.Cl.Cl
• Canonical SMILES: NCc1nnc2n1CCC2.Cl.Cl.Cl
• InChI: InChI=1S/C6H10N4.3ClH/c7-4-6-9-8-5-2-1-3-10(5)6;;;/h1-4,7H2;3*1H
• InChIKey: GGAULNFEDJBSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethanamine trihydrochloride
• IUPAC Traditional name: 5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethanamine trihydrochloride
• Synonyms: (6,7-Dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)methylamine trihydrochloride; 3-(Aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole trihydrochloride; 6,7-Dihydropyrrolo[2,1-c][1,2,4]triazole-3-methylamine trihydrochloride

Database IDs

• CAS Number: 923156-44-9
• MDL Number: MFCD10699131
• PubChem SID: 162030078
• PubChem CID: 44119672

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.690375
• LogD (pH = 7.4): -1.9957838
• Log P: -1.3329972
• Molar Refractivity: 39.2621 cm^3
• Polarizability: 14.280625 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%