3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-(1,4-dioxan-2-ylmethyl)urea

• ChemBase ID: 697933
• Molecular Formular: C10H17N5O3
• Molecular Mass: 255.27368
• Monoisotopic Mass: 255.13313943
• SMILES: n1c(nn(c1C)C)NC(=O)NCC1OCCOC1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCC1COCCO1
• InChI: InChI=1S/C10H17N5O3/c1-7-12-9(14-15(7)2)13-10(16)11-5-8-6-17-3-4-18-8/h8H,3-6H2,1-2H3,(H2,11,13,14,16)
• InChIKey: FWNBJPNXHPJQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-(1,4-dioxan-2-ylmethyl)urea
• IUPAC Traditional name: 3-(dimethyl-1,2,4-triazol-3-yl)-1-(1,4-dioxan-2-ylmethyl)urea
• Synonyms: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N'-(1,4-dioxan-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.688167
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5614317
• LogD (pH = 7.4): -0.56145227
• Log P: -0.561431
• Molar Refractivity: 76.7468 cm^3
• Polarizability: 23.982449 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.34
• LOG S: -2.08
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 3