1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethan-1-amine

• ChemBase ID: 307499
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: n1(c(nnc1)C(N)C)C1CCCC1
• Canonical SMILES: CC(c1nncn1C1CCCC1)N
• InChI: InChI=1S/C9H16N4/c1-7(10)9-12-11-6-13(9)8-4-2-3-5-8/h6-8H,2-5,10H2,1H3
• InChIKey: VUTRVRLUSOBYCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethan-1-amine
• IUPAC Traditional name: 1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethanamine
• Synonyms: 1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethanamine

Database IDs

• MDL Number: MFCD08691602

CALCULATED PROPERTIES

• Polarizability: 19.867964 Å^3
• Polar Surface Area: 56.73 Å^2
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2622993
• LogD (pH = 7.4): -0.58094144
• Log P: 0.2404012
• Molar Refractivity: 52.8332 cm^3