2-(3-ethyl-4H-1,2,4-triazol-4-yl)ethan-1-amine

• ChemBase ID: 284178
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: n1(c(nnc1)CC)CCN
• Canonical SMILES: NCCn1cnnc1CC
• InChI: InChI=1S/C6H12N4/c1-2-6-9-8-5-10(6)4-3-7/h5H,2-4,7H2,1H3
• InChIKey: OOZOFPDFTSJLNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502087
• PubChem SID: 180669709
• PubChem CID: 53613695

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8597682
• LogD (pH = 7.4): -3.069704
• Log P: -0.85538304
• Molar Refractivity: 41.1431 cm^3
• Polarizability: 15.0021715 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.036

Product Information

• Purity: 95%