7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 378401
• Molecular Formular: C11H14N4S
• Molecular Mass: 234.32066
• Monoisotopic Mass: 234.09391747
• SMILES: n12c(nnc1)CCN(Cc1cscc1)CC2
• Canonical SMILES: s1ccc(c1)CN1CCn2c(CC1)nnc2
• InChI: InChI=1S/C11H14N4S/c1-3-14(7-10-2-6-16-8-10)4-5-15-9-12-13-11(1)15/h2,6,8-9H,1,3-5,7H2
• InChIKey: CEQKMGMBSQDZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-(thiophen-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8230807
• LogD (pH = 7.4): -0.053078014
• Log P: 0.7029663
• Molar Refractivity: 66.4442 cm^3
• Polarizability: 24.363705 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.47
• LOG S: -1.46
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2