1-(prop-2-yn-1-yl)-1H-1,2,4-triazole

• ChemBase ID: 273160
• Molecular Formular: C5H5N3
• Molecular Mass: 107.1133
• Monoisotopic Mass: 107.04834718
• SMILES: n1cnn(c1)CC#C
• Canonical SMILES: C(n1cncn1)C#C
• InChI: InChI=1S/C5H5N3/c1-2-3-8-5-6-4-7-8/h1,4-5H,3H2
• InChIKey: OWTQLHQOGZTHRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)-1,2,4-triazole
• Synonyms: 1-(prop-2-yn-1-yl)-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD00607978
• PubChem SID: 164329070
• PubChem CID: 3694035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.057518367
• LogD (pH = 7.4): -0.057333086
• Log P: -0.057330724
• Molar Refractivity: 41.7157 cm^3
• Polarizability: 10.694287 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.643

Product Information

• Purity: 95%