1-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-amine

• ChemBase ID: 271843
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1c([nH]nc1C)C(N)C
• Canonical SMILES: Cc1n[nH]c(n1)C(N)C
• InChI: InChI=1S/C5H10N4/c1-3(6)5-7-4(2)8-9-5/h3H,6H2,1-2H3,(H,7,8,9)
• InChIKey: RVFCWTOXJWOHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 518066-19-8
• MDL Number: MFCD08669768; MFCD20502944
• PubChem SID: 164327753
• PubChem CID: 44721403

CALCULATED PROPERTIES

• Acid pKa: 10.549809
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7682338
• LogD (pH = 7.4): -2.1461658
• Log P: -1.214912
• Molar Refractivity: 35.964 cm^3
• Polarizability: 13.243657 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.751

Product Information

• Purity: 95%; 98%