2-[4-(4H-1,2,4-triazol-4-ylmethyl)-1,3-thiazol-2-yl]pyrazine

• ChemBase ID: 354378
• Molecular Formular: C10H8N6S
• Molecular Mass: 244.27572
• Monoisotopic Mass: 244.05311529
• SMILES: n1c(scc1Cn1cnnc1)c1nccnc1
• Canonical SMILES: c1cnc(cn1)c1scc(n1)Cn1cnnc1
• InChI: InChI=1S/C10H8N6S/c1-2-12-9(3-11-1)10-15-8(5-17-10)4-16-6-13-14-7-16/h1-3,5-7H,4H2
• InChIKey: ZKCFBDRPUSVBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4H-1,2,4-triazol-4-ylmethyl)-1,3-thiazol-2-yl]pyrazine
• IUPAC Traditional name: 2-[4-(1,2,4-triazol-4-ylmethyl)-1,3-thiazol-2-yl]pyrazine
• Synonyms: 2-[4-(4H-1,2,4-triazol-4-ylmethyl)-1,3-thiazol-2-yl]pyrazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: -1.19
• LOG S: -1.28

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.44223717
• LogD (pH = 7.4): -0.44198945
• Log P: -0.4419863
• Molar Refractivity: 73.8403 cm^3
• Polarizability: 23.93403 Å^3
• Polar Surface Area: 69.38 Å^2