3-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-(1H-1,2,4-triazol-3-yl)urea

• ChemBase ID: 434206
• Molecular Formular: C11H12N8O
• Molecular Mass: 272.26598
• Monoisotopic Mass: 272.11340704
• SMILES: n1nc2c(n1CCNC(=O)Nc1nc[nH]n1)cccc2
• Canonical SMILES: O=C(Nc1n[nH]cn1)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C11H12N8O/c20-11(15-10-13-7-14-17-10)12-5-6-19-9-4-2-1-3-8(9)16-18-19/h1-4,7H,5-6H2,(H3,12,13,14,15,17,20)
• InChIKey: BEPANVSITBAXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-(1H-1,2,4-triazol-3-yl)urea
• IUPAC Traditional name: 3-[2-(1,2,3-benzotriazol-1-yl)ethyl]-1-(1H-1,2,4-triazol-3-yl)urea
• Synonyms: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-N'-1H-1,2,4-triazol-3-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8370695
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6507704
• LogD (pH = 7.4): 0.63570136
• Log P: 0.6509704
• Molar Refractivity: 84.607 cm^3
• Polarizability: 27.191376 Å^3
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.01
• LOG S: -2.05
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 4