2-chloro-5-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-1,2,3-triazol-4-yl)pyridine

• ChemBase ID: 579498
• Molecular Formular: C11H11ClN8S
• Molecular Mass: 322.77664
• Monoisotopic Mass: 322.05159107
• SMILES: c1(n(nnn1)C)SCCn1nnc(c1)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)c1nnn(c1)CCSc1nnnn1C
• InChI: InChI=1S/C11H11ClN8S/c1-19-11(15-16-18-19)21-5-4-20-7-9(14-17-20)8-2-3-10(12)13-6-8/h2-3,6-7H,4-5H2,1H3
• InChIKey: BBFKJASZPSWRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC Traditional name: 2-chloro-5-(1-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,2,3-triazol-4-yl)pyridine
• Synonyms: 2-chloro-5-(1-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-1,2,3-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8938211
• LogD (pH = 7.4): 1.8938236
• Log P: 1.8938236
• Molar Refractivity: 105.7928 cm^3
• Polarizability: 31.408358 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.06
• LOG S: -2.46
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 5