4-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-4H-1,2,4-triazole

• ChemBase ID: 493655
• Molecular Formular: C9H13N5S
• Molecular Mass: 223.29802
• Monoisotopic Mass: 223.08916644
• SMILES: c1(c(nc[nH]1)C)CSCCn1cnnc1
• Canonical SMILES: Cc1nc[nH]c1CSCCn1cnnc1
• InChI: InChI=1S/C9H13N5S/c1-8-9(11-5-10-8)4-15-3-2-14-6-12-13-7-14/h5-7H,2-4H2,1H3,(H,10,11)
• InChIKey: CZFAITYJCXPAKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.155432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4709904
• LogD (pH = 7.4): -0.74133587
• Log P: -0.6919417
• Molar Refractivity: 63.4912 cm^3
• Polarizability: 22.962229 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.63
• LOG S: -1.6
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5