1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-methylurea

• ChemBase ID: 690409
• Molecular Formular: C13H15N7OS
• Molecular Mass: 317.3695
• Monoisotopic Mass: 317.10587914
• SMILES: c1(ncn(n1)CC)NC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CCn1cnc(n1)NC(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C13H15N7OS/c1-3-20-8-14-12(16-20)15-13(21)19(2)7-9-4-5-10-11(6-9)18-22-17-10/h4-6,8H,3,7H2,1-2H3,(H,15,16,21)
• InChIKey: BJVVPBCUQPMPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.641628
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9697988
• LogD (pH = 7.4): 1.9697757
• Log P: 1.9697993
• Molar Refractivity: 97.2582 cm^3
• Polarizability: 31.818682 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -2.92
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4