1-[5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride

• ChemBase ID: 244882
• Molecular Formular: C7H15ClN4
• Molecular Mass: 190.6738
• Monoisotopic Mass: 190.09852418
• SMILES: n1c(n[nH]c1C(C)C)C(N)C.Cl
• Canonical SMILES: CC(c1n[nH]c(n1)C(C)C)N.Cl
• InChI: InChI=1S/C7H14N4.ClH/c1-4(2)6-9-7(5(3)8)11-10-6;/h4-5H,8H2,1-3H3,(H,9,10,11);1H
• InChIKey: VXIQHNKHIPANPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(5-isopropyl-1H-1,2,4-triazol-3-yl)ethanamine hydrochloride
• Synonyms: 1-[5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22741268
• PubChem SID: 164300792
• PubChem CID: 71757606

CALCULATED PROPERTIES

• Acid pKa: 8.878717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1523504
• LogD (pH = 7.4): 0.5500148
• Log P: 0.8620868
• Molar Refractivity: 45.0396 cm^3
• Polarizability: 16.906702 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.177

Product Information

• Purity: 95%