1-[(3,4-dichlorophenyl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase ID: 671697
• Molecular Formular: C14H17Cl2N5O
• Molecular Mass: 342.22368
• Monoisotopic Mass: 341.08101555
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H17Cl2N5O/c1-8(2)21-9(3)18-13(20-21)19-14(22)17-7-10-4-5-11(15)12(16)6-10/h4-6,8H,7H2,1-3H3,(H2,17,19,20,22)
• InChIKey: JDXURPUPMLPMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.68277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3502226
• LogD (pH = 7.4): 3.3502018
• Log P: 3.3502233
• Molar Refractivity: 100.3482 cm^3
• Polarizability: 32.93456 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.9
• LOG S: -5.03
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4