5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-2,1,3-benzothiadiazole

• ChemBase ID: 370403
• Molecular Formular: C15H19N7S
• Molecular Mass: 329.42326
• Monoisotopic Mass: 329.14226464
• SMILES: c12c(nsn1)ccc(c2)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: s1nc2c(n1)cc(cc2)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C15H19N7S/c1-2-14-15(19-23-18-14)9-13(1)10-21-5-3-20(4-6-21)7-8-22-12-16-11-17-22/h1-2,9,11-12H,3-8,10H2
• InChIKey: MHBMLXNFSFKRPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-({4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-2,1,3-benzothiadiazole
• Synonyms: 5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}methyl)-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.6291185
• LogD (pH = 7.4): 1.0420932
• Log P: 1.4484525
• Molar Refractivity: 103.2997 cm^3
• Polarizability: 35.443798 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.09
• LOG S: -1.83
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5