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

• ChemBase ID: 144082
• Molecular Formular: C10H13ClN4
• Molecular Mass: 224.69002
• Monoisotopic Mass: 224.08287412
• SMILES: CC(c1ccc(cc1)n1cncn1)N.Cl
• Canonical SMILES: CC(c1ccc(cc1)n1ncnc1)N.Cl
• InChI: InChI=1S/C10H12N4.ClH/c1-8(11)9-2-4-10(5-3-9)14-7-12-6-13-14;/h2-8H,11H2,1H3;1H
• InChIKey: NNLHEMRJXSWRHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13186153
• PubChem SID: 162238299
• PubChem CID: 53398861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0941148
• LogD (pH = 7.4): -1.3751537
• Log P: 0.91488814
• Molar Refractivity: 56.486 cm^3
• Polarizability: 21.737185 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H13ClN4

DETAILS

Sigma Aldrich - CBR00793

Other Notes
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Legal Information
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