1-[2-(cyclohex-1-en-1-yl)ethyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 707591
• Molecular Formular: C13H16N4S
• Molecular Mass: 260.35794
• Monoisotopic Mass: 260.10956753
• SMILES: c1(nnn(c1)CCC1=CCCCC1)c1nccs1
• Canonical SMILES: C1CCC(=CC1)CCn1nnc(c1)c1nccs1
• InChI: InChI=1S/C13H16N4S/c1-2-4-11(5-3-1)6-8-17-10-12(15-16-17)13-14-7-9-18-13/h4,7,9-10H,1-3,5-6,8H2
• InChIKey: IMHHRCYTSSEWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclohex-1-en-1-yl)ethyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[2-(cyclohex-1-en-1-yl)ethyl]-4-(1,3-thiazol-2-yl)-1,2,3-triazole
• Synonyms: 1-(2-cyclohex-1-en-1-ylethyl)-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.164936
• LogD (pH = 7.4): 3.1649618
• Log P: 3.164962
• Molar Refractivity: 94.5294 cm^3
• Polarizability: 28.018206 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.56
• LOG S: -4.14
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4