5-ethyl-6-octyl-[1,2,3]triazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 157611
• Molecular Formular: C15H25N5
• Molecular Mass: 275.3925
• Monoisotopic Mass: 275.21099583
• SMILES: CCCCCCCCc1c(nc2cnnn2c1N)CC
• Canonical SMILES: CCCCCCCCc1c(CC)nc2n(c1N)nnc2
• InChI: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)18-14-11-17-19-20(14)15(12)16/h11H,3-10,16H2,1-2H3
• InChIKey: AZQDQWDAXMVUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-6-octyl-[1,2,3]triazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-ethyl-6-octyl-[1,2,3]triazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-Ethyl-6-octyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine; Ametoctradin

Database IDs

• CAS Number: 865318-97-4
• PubChem SID: 162251748
• PubChem CID: 71312554

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9897552
• LogD (pH = 7.4): 3.9897697
• Log P: 3.98977
• Molar Refractivity: 92.5509 cm^3
• Polarizability: 30.904762 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H25N5

DETAILS

Sigma Aldrich - 32461

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH