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

• ChemBase ID: 92797
• Molecular Formular: C5H9N5
• Molecular Mass: 139.15846
• Monoisotopic Mass: 139.08579531
• SMILES: n1nnc(N2CCCC2)[nH]1
• Canonical SMILES: C1CCN(C1)c1nnn[nH]1
• InChI: InChI=1S/C5H9N5/c1-2-4-10(3-1)5-6-8-9-7-5/h1-4H2,(H,6,7,8,9)
• InChIKey: GINLRESSJFINLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00798380
• PubChem SID: 162079495
• PubChem CID: 223444

CALCULATED PROPERTIES

• Acid pKa: 4.333981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.634555
• LogD (pH = 7.4): -1.1699932
• Log P: 0.42712697
• Molar Refractivity: 39.7615 cm^3
• Polarizability: 13.233317 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant