1-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole hydrochloride

• ChemBase ID: 273455
• Molecular Formular: C7H13ClN4
• Molecular Mass: 188.65792
• Monoisotopic Mass: 188.08287412
• SMILES: n1cnn(c1)CC1NCCC1.Cl
• Canonical SMILES: C1CNC(C1)Cn1cncn1.Cl
• InChI: InChI=1S/C7H12N4.ClH/c1-2-7(9-3-1)4-11-6-8-5-10-11;/h5-7,9H,1-4H2;1H
• InChIKey: RQYYPWHDEULJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole hydrochloride
• IUPAC Traditional name: 1-(pyrrolidin-2-ylmethyl)-1,2,4-triazole hydrochloride
• Synonyms: 1-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole hydrochloride

Database IDs

• MDL Number: MFCD18785476
• PubChem SID: 164329365
• PubChem CID: 54592844

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4211354
• LogD (pH = 7.4): -3.131534
• Log P: -0.18425265
• Molar Refractivity: 54.0711 cm^3
• Polarizability: 16.185183 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.552

Product Information

• Purity: 95%