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

• ChemBase ID: 271053
• Molecular Formular: C10H17ClN4
• Molecular Mass: 228.72178
• Monoisotopic Mass: 228.11417424
• SMILES: c1(n2c(nn1)CCC2)C1CNCCC1.Cl
• Canonical SMILES: C1CCC(CN1)c1nnc2n1CCC2.Cl
• InChI: InChI=1S/C10H16N4.ClH/c1-3-8(7-11-5-1)10-13-12-9-4-2-6-14(9)10;/h8,11H,1-7H2;1H
• InChIKey: XDDXARQEXRBUHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977057
• PubChem SID: 164326963
• PubChem CID: 50988054

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3380973
• LogD (pH = 7.4): -2.3300495
• Log P: -0.14938203
• Molar Refractivity: 56.18 cm^3
• Polarizability: 20.82944 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.676

Product Information

• Purity: 95%