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

• ChemBase ID: 527229
• Molecular Formular: C12H13Cl2N5O
• Molecular Mass: 314.17052
• Monoisotopic Mass: 313.04971542
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H13Cl2N5O/c1-7-16-11(18-19(7)2)17-12(20)15-6-8-3-4-9(13)5-10(8)14/h3-5H,6H2,1-2H3,(H2,15,17,18,20)
• InChIKey: MONSQFDHRDNRBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dichlorophenyl)methyl]-3-(dimethyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC Traditional name: 1-[(2,4-dichlorophenyl)methyl]-3-(dimethyl-1,2,4-triazol-3-yl)urea
• Synonyms: N-(2,4-dichlorobenzyl)-N'-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.683998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5768397
• LogD (pH = 7.4): 2.576819
• Log P: 2.5768404
• Molar Refractivity: 91.1808 cm^3
• Polarizability: 29.262112 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.18
• LOG S: -4.21
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3