1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}piperazine

• ChemBase ID: 252703
• Molecular Formular: C12H21N5
• Molecular Mass: 235.32864
• Monoisotopic Mass: 235.1796957
• SMILES: c1(n2c(nn1)CCCCC2)CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1nnc2n1CCCCC2
• InChI: InChI=1S/C12H21N5/c1-2-4-11-14-15-12(17(11)7-3-1)10-16-8-5-13-6-9-16/h13H,1-10H2
• InChIKey: TXLKNYLXCXMUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}piperazine
• IUPAC Traditional name: 1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}piperazine
• Synonyms: 3-(piperazin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

Database IDs

• MDL Number: MFCD08444499
• PubChem SID: 164308613
• PubChem CID: 16227390

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2808478
• LogD (pH = 7.4): -1.9678721
• Log P: -0.16415991
• Molar Refractivity: 69.2888 cm^3
• Polarizability: 26.112915 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.096

Product Information

• Purity: 95%