1-[5-(5-chlorothiophen-2-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase ID: 430619
• Molecular Formular: C10H12ClN3OS
• Molecular Mass: 257.73978
• Monoisotopic Mass: 257.0389607
• SMILES: c1(n(ncn1)CC(O)CC)c1sc(cc1)Cl
• Canonical SMILES: CCC(Cn1ncnc1c1ccc(s1)Cl)O
• InChI: InChI=1S/C10H12ClN3OS/c1-2-7(15)5-14-10(12-6-13-14)8-3-4-9(11)16-8/h3-4,6-7,15H,2,5H2,1H3
• InChIKey: PCTXLFKRPDJYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(5-chlorothiophen-2-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC Traditional name: 1-[5-(5-chlorothiophen-2-yl)-1,2,4-triazol-1-yl]butan-2-ol
• Synonyms: 1-[5-(5-chloro-2-thienyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5355234
• LogD (pH = 7.4): 2.5355403
• Log P: 2.5355406
• Molar Refractivity: 85.3268 cm^3
• Polarizability: 25.083181 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.03
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4