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

• ChemBase ID: 573328
• Molecular Formular: C10H16N8O
• Molecular Mass: 264.28704
• Monoisotopic Mass: 264.14470717
• SMILES: c1(nnn(c1)C)NC(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C10H16N8O/c1-3-18-7-12-15-9(18)4-5-11-10(19)13-8-6-17(2)16-14-8/h6-7H,3-5H2,1-2H3,(H2,11,13,19)
• InChIKey: ZFYBAIYCUOKXEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.926031
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.72142047
• LogD (pH = 7.4): -0.72138184
• Log P: -0.7212569
• Molar Refractivity: 83.5236 cm^3
• Polarizability: 25.144955 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.48
• LOG S: -1.17
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 5