1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethan-1-amine

• ChemBase ID: 143709
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: CCn1c(ncn1)C(C)N
• Canonical SMILES: CCn1ncnc1C(N)C
• InChI: InChI=1S/C6H12N4/c1-3-10-6(5(2)7)8-4-9-10/h4-5H,3,7H2,1-2H3
• InChIKey: BSQRPRIGWJTGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethan-1-amine
• IUPAC Traditional name: 1-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
• Synonyms: 1-(1-Ethyl-1H-1,2,4-triazol-5-yl)ethanamine; 1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethanamine

Database IDs

• CAS Number: 1015846-51-1
• MDL Number: MFCD09971251
• PubChem SID: 162237926
• PubChem CID: 45490079

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6928983
• LogD (pH = 7.4): -1.018225
• Log P: -0.16090669
• Molar Refractivity: 51.1784 cm^3
• Polarizability: 15.06769 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): C6H12N4

DETAILS

Sigma Aldrich - CBR00506

Other Notes
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Legal Information
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