4-cyclopropyl-4H-1,2,4-triazole

• ChemBase ID: 64843
• Molecular Formular: C5H7N3
• Molecular Mass: 109.12918
• Monoisotopic Mass: 109.06399724
• SMILES: n1(cnnc1)C1CC1
• Canonical SMILES: C1CC1n1cnnc1
• InChI: InChI=1S/C5H7N3/c1-2-5(1)8-3-6-7-4-8/h3-5H,1-2H2
• InChIKey: BMHJVMAHIYFSOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-4H-1,2,4-triazole
• IUPAC Traditional name: 4-cyclopropyl-1,2,4-triazole
• Synonyms: 4-Cyclopropyl-4H-[1,2,4]triazole

Database IDs

• CAS Number: 36175-35-6
• MDL Number: MFCD12827557
• PubChem SID: 162030582
• PubChem CID: 12888377

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.41669735
• LogD (pH = 7.4): -0.41643858
• Log P: -0.41643527
• Molar Refractivity: 31.3369 cm^3
• Polarizability: 10.996046 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%