4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}piperidine

• ChemBase ID: 260062
• Molecular Formular: C10H16N4
• Molecular Mass: 192.26084
• Monoisotopic Mass: 192.13749653
• SMILES: n12c(nnc1CCC2)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1nnc2n1CCC2
• InChI: InChI=1S/C10H16N4/c1-2-9-12-13-10(14(9)7-1)8-3-5-11-6-4-8/h8,11H,1-7H2
• InChIKey: KFGHIVUUNGDEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}piperidine
• IUPAC Traditional name: 4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}piperidine
• Synonyms: 4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}piperidine

Database IDs

• MDL Number: MFCD11181277
• PubChem SID: 164315972
• PubChem CID: 43142797

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.524774
• LogD (pH = 7.4): -2.80821
• Log P: -0.30528948
• Molar Refractivity: 56.334 cm^3
• Polarizability: 20.829718 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): -0.976

Product Information

• Purity: 95%