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

• ChemBase ID: 498379
• Molecular Formular: C14H13N5S
• Molecular Mass: 283.35152
• Monoisotopic Mass: 283.08916644
• SMILES: n1c(n[nH]c1CSc1ncccn1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)CSc1ncccn1
• InChI: InChI=1S/C14H13N5S/c1-2-5-11(6-3-1)9-12-17-13(19-18-12)10-20-14-15-7-4-8-16-14/h1-8H,9-10H2,(H,17,18,19)
• InChIKey: MRQUTAZFOPEXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.794165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8124914
• LogD (pH = 7.4): 2.6724305
• Log P: 2.8147423
• Molar Refractivity: 81.7222 cm^3
• Polarizability: 30.329754 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -2.87
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5