1-(3,3-diethoxypropyl)-1H-1,2,4-triazole

• ChemBase ID: 285258
• Molecular Formular: C9H17N3O2
• Molecular Mass: 199.25018
• Monoisotopic Mass: 199.1320768
• SMILES: n1cnn(c1)CCC(OCC)OCC
• Canonical SMILES: CCOC(OCC)CCn1ncnc1
• InChI: InChI=1S/C9H17N3O2/c1-3-13-9(14-4-2)5-6-12-8-10-7-11-12/h7-9H,3-6H2,1-2H3
• InChIKey: DTPLJOQKEKBFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,3-diethoxypropyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(3,3-diethoxypropyl)-1,2,4-triazole
• Synonyms: 1-(3,3-diethoxypropyl)-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD18848708
• PubChem SID: 180670789
• PubChem CID: 56828257

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.93018794
• LogD (pH = 7.4): 0.9304292
• Log P: 0.9304323
• Molar Refractivity: 64.9091 cm^3
• Polarizability: 20.48558 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.504

Product Information

• Purity: 95%