1-(2,2-diethoxyethyl)-1H-1,2,4-triazole-3-carbonitrile

• ChemBase ID: 285426
• Molecular Formular: C9H14N4O2
• Molecular Mass: 210.23306
• Monoisotopic Mass: 210.11167571
• SMILES: n1c(nn(c1)CC(OCC)OCC)C#N
• Canonical SMILES: CCOC(Cn1cnc(n1)C#N)OCC
• InChI: InChI=1S/C9H14N4O2/c1-3-14-9(15-4-2)6-13-7-11-8(5-10)12-13/h7,9H,3-4,6H2,1-2H3
• InChIKey: UREHFTDAZBNOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18848531
• PubChem SID: 180670957
• PubChem CID: 63629933

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.95537484
• LogD (pH = 7.4): 0.95537484
• Log P: 0.95537484
• Molar Refractivity: 65.8398 cm^3
• Polarizability: 20.52837 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.596

Product Information

• Purity: 95%