2-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 272526
• Molecular Formular: C7H14Cl2N4
• Molecular Mass: 225.11886
• Monoisotopic Mass: 224.05955183
• SMILES: n1(c(nnc1)CCN)C1CC1.Cl.Cl
• Canonical SMILES: NCCc1nncn1C1CC1.Cl.Cl
• InChI: InChI=1S/C7H12N4.2ClH/c8-4-3-7-10-9-5-11(7)6-1-2-6;;/h5-6H,1-4,8H2;2*1H
• InChIKey: IPGZFQPBZYILPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethanamine dihydrochloride
• Synonyms: 2-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD18380708
• PubChem SID: 164328436
• PubChem CID: 50988419

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9739606
• LogD (pH = 7.4): -3.0782685
• Log P: -0.98048764
• Molar Refractivity: 43.8367 cm^3
• Polarizability: 16.11699 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.436

Product Information

• Purity: 95%