2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride

• ChemBase ID: 144331
• Molecular Formular: C7H15ClN4O
• Molecular Mass: 206.6732
• Monoisotopic Mass: 206.0934388
• SMILES: COCCn1cnnc1CCN.Cl
• Canonical SMILES: COCCn1cnnc1CCN.Cl
• InChI: InChI=1S/C7H14N4O.ClH/c1-12-5-4-11-6-9-10-7(11)2-3-8;/h6H,2-5,8H2,1H3;1H
• InChIKey: LOWUYIATHVFHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine hydrochloride
• Synonyms: 2-[4-(2-Methoxyethyl)-4H-1,2,4-triazol-3-yl]ethanamine hydrochloride

Database IDs

• MDL Number: MFCD09864352
• PubChem SID: 162238546
• PubChem CID: 53398959

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.4865675
• LogD (pH = 7.4): -3.5914001
• Log P: -1.4930277
• Molar Refractivity: 47.669 cm^3
• Polarizability: 17.556736 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H15ClN4O

DETAILS

Sigma Aldrich - CBR01029

Analysis Note
may contain up to 0.5 eq NaCl
Other Notes
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Legal Information
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