1-(3-chlorophenyl)-5-[(4R)-3-methyl-1,3-thiazolidin-4-yl]-3-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 854539
• Molecular Formular: C15H19ClN4S
• Molecular Mass: 322.85616
• Monoisotopic Mass: 322.10189531
• SMILES: c1(nc(nn1c1cc(Cl)ccc1)C(C)C)[C@H]1N(CSC1)C
• Canonical SMILES: CN1CSC[C@H]1c1nc(nn1c1cccc(c1)Cl)C(C)C
• InChI: InChI=1S/C15H19ClN4S/c1-10(2)14-17-15(13-8-21-9-19(13)3)20(18-14)12-6-4-5-11(16)7-12/h4-7,10,13H,8-9H2,1-3H3/t13-/m0/s1
• InChIKey: VDRMKIZAKGXGMS-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-5-[(4R)-3-methyl-1,3-thiazolidin-4-yl]-3-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(3-chlorophenyl)-3-isopropyl-5-[(4R)-3-methyl-1,3-thiazolidin-4-yl]-1,2,4-triazole
• Synonyms: 1-(3-chlorophenyl)-3-isopropyl-5-[(4R)-3-methyl-1,3-thiazolidin-4-yl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.263514
• LogD (pH = 7.4): 4.2871423
• Log P: 4.2874517
• Molar Refractivity: 90.1402 cm^3
• Polarizability: 35.05791 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.99
• LOG S: -3.96
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3