3-{[4-(3-chlorophenyl)-5-({methyl[(5-methylthiophen-2-yl)methyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol

• ChemBase ID: 764971
• Molecular Formular: C19H23ClN4OS2
• Molecular Mass: 422.99512
• Monoisotopic Mass: 422.10018106
• SMILES: n1(c(nnc1SCCCO)CN(Cc1sc(cc1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1ccc(s1)C)C
• InChI: InChI=1S/C19H23ClN4OS2/c1-14-7-8-17(27-14)12-23(2)13-18-21-22-19(26-10-4-9-25)24(18)16-6-3-5-15(20)11-16/h3,5-8,11,25H,4,9-10,12-13H2,1-2H3
• InChIKey: ISCVINLDIOPSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(3-chlorophenyl)-5-({methyl[(5-methylthiophen-2-yl)methyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• IUPAC Traditional name: 3-{[4-(3-chlorophenyl)-5-({methyl[(5-methylthiophen-2-yl)methyl]amino}methyl)-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• Synonyms: 3-{[4-(3-chlorophenyl)-5-({methyl[(5-methyl-2-thienyl)methyl]amino}methyl)-4H-1,2,4-triazol-3-yl]thio}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.946525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1146967
• LogD (pH = 7.4): 4.1909375
• Log P: 4.2563286
• Molar Refractivity: 126.895 cm^3
• Polarizability: 44.673504 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -5.37
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 9