1-[(3S)-pyrrolidin-3-yl]-1H-1,2,3-triazole

• ChemBase ID: 814145
• Molecular Formular: C6H10N4
• Molecular Mass: 138.1704
• Monoisotopic Mass: 138.09054634
• SMILES: n1(nncc1)[C@@H]1CNCC1
• Canonical SMILES: C1NC[C@H](C1)n1nncc1
• InChI: InChI=1S/C6H10N4/c1-2-7-5-6(1)10-4-3-8-9-10/h3-4,6-7H,1-2,5H2/t6-/m0/s1
• InChIKey: WKTIBPHCHGGVEN-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S)-pyrrolidin-3-yl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(3S)-pyrrolidin-3-yl]-1,2,3-triazole
• Synonyms: (S)-1-(pyrrolidin-3-yl)-1H-1,2,3-triazole

Database IDs

• CAS Number: 759431-59-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6306522
• LogD (pH = 7.4): -3.266167
• Log P: -0.3959715
• Molar Refractivity: 48.6094 cm^3
• Polarizability: 14.354245 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%