6-[1-(4-methoxyphenyl)cyclopropyl]-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 503442
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: n12c(sc(n1)C1(CC1)c1ccc(cc1)OC)nnc2C(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC1)c1nn2c(s1)nnc2C(C)C
• InChI: InChI=1S/C16H18N4OS/c1-10(2)13-17-18-15-20(13)19-14(22-15)16(8-9-16)11-4-6-12(21-3)7-5-11/h4-7,10H,8-9H2,1-3H3
• InChIKey: KJHSTMMYUMSUAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(4-methoxyphenyl)cyclopropyl]-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 3-isopropyl-6-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 3-isopropyl-6-[1-(4-methoxyphenyl)cyclopropyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.623838
• LogD (pH = 7.4): 3.6238403
• Log P: 3.6238403
• Molar Refractivity: 118.8609 cm^3
• Polarizability: 32.515858 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -4.11
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 4