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

• ChemBase ID: 53115
• Molecular Formular: C5H5N5
• Molecular Mass: 135.1267
• Monoisotopic Mass: 135.05449519
• SMILES: c1(ccc[nH]1)c1nnn[nH]1
• Canonical SMILES: c1ccc([nH]1)c1nnn[nH]1
• InChI: InChI=1S/C5H5N5/c1-2-4(6-3-1)5-7-9-10-8-5/h1-3,6H,(H,7,8,9,10)
• InChIKey: GFRUZMPMDDEEMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 31602-66-1
• MDL Number: MFCD12828257
• PubChem SID: 162057878
• PubChem CID: 49758003

CALCULATED PROPERTIES

• Acid pKa: 4.0087805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0063859
• LogD (pH = 7.4): -1.3510721
• Log P: 0.25369114
• Molar Refractivity: 48.0565 cm^3
• Polarizability: 13.38645 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%