3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-(1H-1,2,4-triazol-5-ylmethyl)urea

• ChemBase ID: 719751
• Molecular Formular: C13H14N8O
• Molecular Mass: 298.30326
• Monoisotopic Mass: 298.12905711
• SMILES: n1c(NC(=O)NCc2ncn[nH]2)[nH]nc1Cc1ccccc1
• Canonical SMILES: O=C(Nc1[nH]nc(n1)Cc1ccccc1)NCc1ncn[nH]1
• InChI: InChI=1S/C13H14N8O/c22-13(14-7-11-15-8-16-19-11)18-12-17-10(20-21-12)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16,19)(H3,14,17,18,20,21,22)
• InChIKey: OXYDQQTXZHASSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-(1H-1,2,4-triazol-5-ylmethyl)urea
• IUPAC Traditional name: 3-(5-benzyl-2H-1,2,4-triazol-3-yl)-1-(2H-1,2,4-triazol-3-ylmethyl)urea
• Synonyms: N-(3-benzyl-1H-1,2,4-triazol-5-yl)-N'-(1H-1,2,4-triazol-5-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.503796
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.4078193
• LogD (pH = 7.4): 1.1492693
• Log P: 1.4120584
• Molar Refractivity: 82.9766 cm^3
• Polarizability: 29.22026 Å^3
• Polar Surface Area: 124.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.97
• LOG S: -2.21
• Polar Surface Area: 124.27 Å^2
• Rotatable Bonds: 5