3,5-dicyclopropyl-1H-1,2,4-triazole hydrochloride

• ChemBase ID: 240819
• Molecular Formular: C8H12ClN3
• Molecular Mass: 185.65398
• Monoisotopic Mass: 185.07197508
• SMILES: n1c(n[nH]c1C1CC1)C1CC1.Cl
• Canonical SMILES: n1[nH]c(nc1C1CC1)C1CC1.Cl
• InChI: InChI=1S/C8H11N3.ClH/c1-2-5(1)7-9-8(11-10-7)6-3-4-6;/h5-6H,1-4H2,(H,9,10,11);1H
• InChIKey: NXVACEAPEPDFHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dicyclopropyl-1H-1,2,4-triazole hydrochloride
• IUPAC Traditional name: 3,5-dicyclopropyl-1H-1,2,4-triazole hydrochloride
• Synonyms: 3,5-dicyclopropyl-1H-1,2,4-triazole hydrochloride

Database IDs

• MDL Number: MFCD22421784
• PubChem SID: 164296729
• PubChem CID: 71756638

CALCULATED PROPERTIES

• Acid pKa: 11.998976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7874789
• LogD (pH = 7.4): 1.7879499
• Log P: 1.7879667
• Molar Refractivity: 42.783 cm^3
• Polarizability: 15.694007 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.145

Product Information

• Purity: 95%