(1-benzothiophen-5-ylmethyl)[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase ID: 863001
• Molecular Formular: C14H16N4S
• Molecular Mass: 272.36864
• Monoisotopic Mass: 272.10956753
• SMILES: n1cnn(c1)CC(NCc1cc2c(scc2)cc1)C
• Canonical SMILES: CC(Cn1cncn1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C14H16N4S/c1-11(8-18-10-15-9-17-18)16-7-12-2-3-14-13(6-12)4-5-19-14/h2-6,9-11,16H,7-8H2,1H3
• InChIKey: BIQWIOXDMGXPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-5-ylmethyl)[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC Traditional name: (1-benzothiophen-5-ylmethyl)[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• Synonyms: (1-benzothien-5-ylmethyl)[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.69819444
• LogD (pH = 7.4): 0.72737384
• Log P: 2.3672557
• Molar Refractivity: 89.2314 cm^3
• Polarizability: 30.825323 Å^3
• Polar Surface Area: 42.74 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: 2.68
• LOG S: -2.46
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5