[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methanamine dihydrochloride

• ChemBase ID: 144110
• Molecular Formular: C6H14Cl2N4O
• Molecular Mass: 229.10756
• Monoisotopic Mass: 228.05446645
• SMILES: COCCn1cnnc1CN.Cl.Cl
• Canonical SMILES: COCCn1cnnc1CN.Cl.Cl
• InChI: InChI=1S/C6H12N4O.2ClH/c1-11-3-2-10-5-8-9-6(10)4-7;;/h5H,2-4,7H2,1H3;2*1H
• InChIKey: PNNLJKZODMGWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methanamine dihydrochloride
• IUPAC Traditional name: [4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine dihydrochloride
• Synonyms: 1-[4-(2-Methoxyethyl)-4H-1,2,4-triazol-3-yl]methanamine dihydrochloride

Database IDs

• MDL Number: MFCD09864328
• PubChem SID: 162238327
• PubChem CID: 53398800

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.049903
• LogD (pH = 7.4): -2.356551
• Log P: -1.7300404
• Molar Refractivity: 42.9696 cm^3
• Polarizability: 15.799184 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H14Cl2N4O

DETAILS

Sigma Aldrich - CBR00644

Other Notes
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Legal Information
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