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

• ChemBase ID: 847632
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: n1c([nH]nc1C)CSc1ccncc1
• Canonical SMILES: Cc1n[nH]c(n1)CSc1ccncc1
• InChI: InChI=1S/C9H10N4S/c1-7-11-9(13-12-7)6-14-8-2-4-10-5-3-8/h2-5H,6H2,1H3,(H,11,12,13)
• InChIKey: KYEUDIGCOZASCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.751829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0150936
• LogD (pH = 7.4): 1.1015102
• Log P: 1.1214265
• Molar Refractivity: 58.2331 cm^3
• Polarizability: 21.60085 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.8
• LOG S: -1.39
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3