3-(3-fluoro-4-methoxyphenyl)-N,N,1-trimethyl-1H-1,2,4-triazol-5-amine

• ChemBase ID: 625585
• Molecular Formular: C12H15FN4O
• Molecular Mass: 250.2721032
• Monoisotopic Mass: 250.12298934
• SMILES: n1c(n(nc1c1cc(c(cc1)OC)F)C)N(C)C
• Canonical SMILES: COc1ccc(cc1F)c1nn(c(n1)N(C)C)C
• InChI: InChI=1S/C12H15FN4O/c1-16(2)12-14-11(15-17(12)3)8-5-6-10(18-4)9(13)7-8/h5-7H,1-4H3
• InChIKey: HVRVYZDLIPMKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-methoxyphenyl)-N,N,1-trimethyl-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(3-fluoro-4-methoxyphenyl)-N,N,2-trimethyl-1,2,4-triazol-3-amine
• Synonyms: 3-(3-fluoro-4-methoxyphenyl)-N,N,1-trimethyl-1H-1,2,4-triazol-5-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.8696034
• Log P: 2.8696046
• Molar Refractivity: 90.1281 cm^3
• Polarizability: 25.304815 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8695052

供应商提供(Chembridge)

• Log P: 1.99
• LOG S: -2.73
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0