1-{2-[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 499421
• Molecular Formular: C14H15N7
• Molecular Mass: 281.3158
• Monoisotopic Mass: 281.13889352
• SMILES: n1(c(ncn1)CCn1nnnc1)c1cc2c(cc1)CCC2
• Canonical SMILES: C1Cc2c(C1)cc(cc2)n1ncnc1CCn1cnnn1
• InChI: InChI=1S/C14H15N7/c1-2-11-4-5-13(8-12(11)3-1)21-14(15-9-17-21)6-7-20-10-16-18-19-20/h4-5,8-10H,1-3,6-7H2
• InChIKey: MBXQBNPFCTUJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-{2-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]ethyl}-1,2,3,4-tetrazole
• Synonyms: 1-{2-[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7941072
• LogD (pH = 7.4): 1.7943454
• Log P: 1.7943484
• Molar Refractivity: 92.5906 cm^3
• Polarizability: 29.351742 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.2
• LOG S: -3.13
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 4