4-(prop-2-en-1-yl)-3-[1-(propan-2-yloxy)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 516006
• Molecular Formular: C10H17N3O2
• Molecular Mass: 211.26088
• Monoisotopic Mass: 211.1320768
• SMILES: n1(c(n[nH]c1=O)C(OC(C)C)C)CC=C
• Canonical SMILES: C=CCn1c(n[nH]c1=O)C(OC(C)C)C
• InChI: InChI=1S/C10H17N3O2/c1-5-6-13-9(11-12-10(13)14)8(4)15-7(2)3/h5,7-8H,1,6H2,2-4H3,(H,12,14)
• InChIKey: RJLFNHFWICSNNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-en-1-yl)-3-[1-(propan-2-yloxy)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(1-isopropoxyethyl)-4-(prop-2-en-1-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-allyl-5-(1-isopropoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.615339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5630623
• LogD (pH = 7.4): 1.5606549
• Log P: 1.5630932
• Molar Refractivity: 57.3397 cm^3
• Polarizability: 21.968437 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -2.01
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 5