5-(5-methylthiophen-2-yl)-1H-indazole

• ChemBase ID: 812420
• Molecular Formular: C12H10N2S
• Molecular Mass: 214.2862
• Monoisotopic Mass: 214.05646933
• SMILES: c1n[nH]c2ccc(cc12)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C12H10N2S/c1-8-2-5-12(15-8)9-3-4-11-10(6-9)7-13-14-11/h2-7H,1H3,(H,13,14)
• InChIKey: CBKCXAJFGJLDKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-methylthiophen-2-yl)-1H-indazole
• IUPAC Traditional name: 5-(5-methylthiophen-2-yl)-1H-indazole
• Synonyms: 5-(5-METHYL-THIOPHEN-2-YL)-1H-INDAZOLE

Database IDs

• CAS Number: 885272-88-8

CALCULATED PROPERTIES

• Acid pKa: 11.814703
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3665223
• LogD (pH = 7.4): 3.3665254
• Log P: 3.3665419
• Molar Refractivity: 63.1555 cm^3
• Polarizability: 26.08272 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%