(1R,3S,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octane

• ChemBase ID: 89326
• Molecular Formular: C13H22N4
• Molecular Mass: 234.34058
• Monoisotopic Mass: 234.18444672
• SMILES: N1[C@@H]2CC[C@H]1C[C@H](C2)n1c(nnc1C(C)C)C
• Canonical SMILES: Cc1nnc(n1[C@@H]1C[C@@H]2CC[C@H](C1)N2)C(C)C
• InChI: InChI=1S/C13H22N4/c1-8(2)13-16-15-9(3)17(13)12-6-10-4-5-11(7-12)14-10/h8,10-12,14H,4-7H2,1-3H3
• InChIKey: CEIRCCADSFHOQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,3S,5S)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
• Synonyms: (3-exo)-3-[3-Methyl-5-(prop-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octane; 4-[(3-exo)-8-Azabicyclo[3.2.1]oct-3-yl]-3-isopropyl-5-methyl-4H-1,2,4-triazole; (3-exo)-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octane

Database IDs

• CAS Number: 423165-07-5
• PubChem SID: 162076206
• PubChem CID: 11356762

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4661684
• LogD (pH = 7.4): -2.3404748
• Log P: 0.77674156
• Molar Refractivity: 69.2463 cm^3
• Polarizability: 26.35012 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant