1-methyl-1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-c]pyridine dihydrochloride

• ChemBase ID: 284612
• Molecular Formular: C6H12Cl2N4
• Molecular Mass: 211.09228
• Monoisotopic Mass: 210.04390176
• SMILES: n1nc2c(n1C)CCNC2.Cl.Cl
• Canonical SMILES: Cn1nnc2c1CCNC2.Cl.Cl
• InChI: InChI=1S/C6H10N4.2ClH/c1-10-6-2-3-7-4-5(6)8-9-10;;/h7H,2-4H2,1H3;2*1H
• InChIKey: LOTWQJDKGXKTIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-c]pyridine dihydrochloride
• IUPAC Traditional name: 1-methyl-4H,5H,6H,7H-[1,2,3]triazolo[4,5-c]pyridine dihydrochloride
• Synonyms: 1-methyl-1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-c]pyridine dihydrochloride

Database IDs

• MDL Number: MFCD20731119
• PubChem SID: 180670143
• PubChem CID: 56790431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7246175
• LogD (pH = 7.4): -1.049719
• Log P: -0.6087611
• Molar Refractivity: 49.3417 cm^3
• Polarizability: 14.274623 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.307

Product Information

• Purity: 95%