2-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one

• ChemBase ID: 682543
• Molecular Formular: C16H14N4O
• Molecular Mass: 278.30856
• Monoisotopic Mass: 278.11676109
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)CCn1c(nnc1)C
• Canonical SMILES: O=c1c2cccc3c2c(n1CCn1cnnc1C)ccc3
• InChI: InChI=1S/C16H14N4O/c1-11-18-17-10-19(11)8-9-20-14-7-3-5-12-4-2-6-13(15(12)14)16(20)21/h2-7,10H,8-9H2,1H3
• InChIKey: PCWXLDKFKZZRIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• IUPAC Traditional name: 2-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• Synonyms: 1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]benzo[cd]indol-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0138164
• LogD (pH = 7.4): 1.0149531
• Log P: 1.0149676
• Molar Refractivity: 81.697 cm^3
• Polarizability: 31.099443 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.18
• LOG S: -2.24
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3