methyl[(3-methylthiophen-2-yl)methyl]{[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase ID: 679763
• Molecular Formular: C21H27N5OS2
• Molecular Mass: 429.60198
• Monoisotopic Mass: 429.16570251
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1c(ccs1)C)C)CC1OCCC1
• Canonical SMILES: CN(Cc1sccc1C)Cc1nnc(n1CC1CCCO1)SCc1ccccn1
• InChI: InChI=1S/C21H27N5OS2/c1-16-8-11-28-19(16)13-25(2)14-20-23-24-21(26(20)12-18-7-5-10-27-18)29-15-17-6-3-4-9-22-17/h3-4,6,8-9,11,18H,5,7,10,12-15H2,1-2H3
• InChIKey: ZGJAZCYJZWJMDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-methylthiophen-2-yl)methyl]{[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC Traditional name: methyl[(3-methylthiophen-2-yl)methyl]{[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}amine
• Synonyms: N-methyl-1-(3-methyl-2-thienyl)-N-{[5-[(2-pyridinylmethyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Polarizability: 46.01758 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.180706
• LogD (pH = 7.4): 3.2334728
• Log P: 3.2913342
• Molar Refractivity: 121.1071 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 9
• H Acceptors: 6
• H Donor: 0
• Log P: 0.94
• LOG S: -4.47