5-(furan-2-yl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 253409
• Molecular Formular: C5H4N4O
• Molecular Mass: 136.11146
• Monoisotopic Mass: 136.03851077
• SMILES: c1(nnn[nH]1)c1occc1
• Canonical SMILES: c1coc(c1)c1nnn[nH]1
• InChI: InChI=1S/C5H4N4O/c1-2-4(10-3-1)5-6-8-9-7-5/h1-3H,(H,6,7,8,9)
• InChIKey: OEBGMJBGNZGVJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(furan-2-yl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(2-furyl)-1H-tetrazole

Database IDs

• CAS Number: 23650-33-1
• MDL Number: MFCD09040490
• PubChem SID: 164309319
• PubChem CID: 1505845

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.2963078
• Log P: 0.31405252
• Molar Refractivity: 45.8111 cm^3
• Polarizability: 12.607471 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.3028846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2001417

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.03

Product Information

• Purity: 95%