1-(2,4-dichloro-3-methylphenyl)-3-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylurea

• ChemBase ID: 690997
• Molecular Formular: C14H17Cl2N5O
• Molecular Mass: 342.22368
• Monoisotopic Mass: 341.08101555
• SMILES: c1(n(cnn1)CC)CN(C(=O)Nc1c(c(c(cc1)Cl)C)Cl)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)Nc1ccc(c(c1Cl)C)Cl)C
• InChI: InChI=1S/C14H17Cl2N5O/c1-4-21-8-17-19-12(21)7-20(3)14(22)18-11-6-5-10(15)9(2)13(11)16/h5-6,8H,4,7H2,1-3H3,(H,18,22)
• InChIKey: UXPBULWVYGVBPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.044993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.345357
• LogD (pH = 7.4): 2.3454647
• Log P: 2.3454754
• Molar Refractivity: 90.7978 cm^3
• Polarizability: 32.924076 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -4.01
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4