2-(1H-1,2,4-triazol-1-ylmethyl)morpholine hydrochloride

• ChemBase ID: 276469
• Molecular Formular: C7H13ClN4O
• Molecular Mass: 204.65732
• Monoisotopic Mass: 204.07778874
• SMILES: n1cnn(c1)CC1OCCNC1.Cl
• Canonical SMILES: C(n1cncn1)C1CNCCO1.Cl
• InChI: InChI=1S/C7H12N4O.ClH/c1-2-12-7(3-8-1)4-11-6-9-5-10-11;/h5-8H,1-4H2;1H
• InChIKey: XAFODPWNYSODIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-ylmethyl)morpholine hydrochloride
• IUPAC Traditional name: 2-(1,2,4-triazol-1-ylmethyl)morpholine hydrochloride
• Synonyms: 2-(1H-1,2,4-triazol-1-ylmethyl)morpholine hydrochloride

Database IDs

• MDL Number: MFCD19382199
• PubChem SID: 164332379
• PubChem CID: 54594202

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5868764
• LogD (pH = 7.4): -1.9021657
• Log P: -0.80855054
• Molar Refractivity: 55.6046 cm^3
• Polarizability: 16.909103 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -1.339

Product Information

• Purity: 95%