3-cyclopropyl-5-{4H-thieno[3,2-b]pyrrol-5-yl}-1H-1,2,4-triazole

• ChemBase ID: 730445
• Molecular Formular: C11H10N4S
• Molecular Mass: 230.2889
• Monoisotopic Mass: 230.06261734
• SMILES: n1c(c2[nH]c3c(c2)scc3)[nH]nc1C1CC1
• Canonical SMILES: c1sc2c(c1)[nH]c(c2)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C11H10N4S/c1-2-6(1)10-13-11(15-14-10)8-5-9-7(12-8)3-4-16-9/h3-6,12H,1-2H2,(H,13,14,15)
• InChIKey: SJACTGPJNZGOFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-{4H-thieno[3,2-b]pyrrol-5-yl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-{4H-thieno[3,2-b]pyrrol-5-yl}-1H-1,2,4-triazole
• Synonyms: 5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4H-thieno[3,2-b]pyrrole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.665788
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7664587
• LogD (pH = 7.4): 2.587788
• Log P: 2.7693663
• Molar Refractivity: 73.8986 cm^3
• Polarizability: 25.081081 Å^3
• Polar Surface Area: 57.36 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 2
• Log P: 2.17
• LOG S: -2.73
• Polar Surface Area: 57.36 Å^2