4-[4-(1,3-thiazol-4-yl)phenyl]-4H-1,2,4-triazole

• ChemBase ID: 644866
• Molecular Formular: C11H8N4S
• Molecular Mass: 228.27302
• Monoisotopic Mass: 228.04696728
• SMILES: n1(cnnc1)c1ccc(c2ncsc2)cc1
• Canonical SMILES: n1ncn(c1)c1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C11H8N4S/c1-3-10(15-6-13-14-7-15)4-2-9(1)11-5-16-8-12-11/h1-8H
• InChIKey: YRJUAGYPBRZBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4676222
• LogD (pH = 7.4): 1.4678246
• Log P: 1.4678271
• Molar Refractivity: 74.1952 cm^3
• Polarizability: 25.253145 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.1
• LOG S: -1.8
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2