3-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 272899
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: n1c(n[nH]c1N)c1cc2c(cc1)CCC2
• Canonical SMILES: Nc1[nH]nc(n1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C11H12N4/c12-11-13-10(14-15-11)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H3,12,13,14,15)
• InChIKey: JQFPEDNNJFIGRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(2,3-dihydro-1H-inden-5-yl)-2H-1,2,4-triazol-3-amine
• Synonyms: 3-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-amine

Database IDs

• MDL Number: MFCD09815044
• PubChem SID: 164328809
• PubChem CID: 18072871

CALCULATED PROPERTIES

• Acid pKa: 11.527944
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.839886
• LogD (pH = 7.4): 2.8492799
• Log P: 2.8494327
• Molar Refractivity: 71.3855 cm^3
• Polarizability: 22.29647 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.622

Product Information

• Purity: 95%