4-methyl-3-(pyrrolidin-3-yl)-4H-1,2,4-triazole dihydrochloride

• ChemBase ID: 62862
• Molecular Formular: C7H14Cl2N4
• Molecular Mass: 225.11886
• Monoisotopic Mass: 224.05955183
• SMILES: c1(n(cnn1)C)C1CNCC1.Cl.Cl
• Canonical SMILES: Cn1cnnc1C1CNCC1.Cl.Cl
• InChI: InChI=1S/C7H12N4.2ClH/c1-11-5-9-10-7(11)6-2-3-8-4-6;;/h5-6,8H,2-4H2,1H3;2*1H
• InChIKey: BWIFZFGGCXONMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(pyrrolidin-3-yl)-4H-1,2,4-triazole dihydrochloride
• IUPAC Traditional name: 4-methyl-3-(pyrrolidin-3-yl)-1,2,4-triazole dihydrochloride
• Synonyms: 4-Methyl-3-pyrrolidin-3-yl-4H-[1,2,4]triazole dihydrochloride

Database IDs

• MDL Number: MFCD21606130
• PubChem SID: 162028601
• PubChem CID: 71298864

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.178731
• LogD (pH = 7.4): -3.802599
• Log P: -0.94401836
• Molar Refractivity: 44.243 cm^3
• Polarizability: 16.116926 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false