(dimethyl-4H-1,2,4-triazol-3-yl)methanamine

• ChemBase ID: 266972
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1(c(nnc1C)CN)C
• Canonical SMILES: Cn1c(CN)nnc1C
• InChI: InChI=1S/C5H10N4/c1-4-7-8-5(3-6)9(4)2/h3,6H2,1-2H3
• InChIKey: CEHWOQJCKWKFJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dimethyl-4H-1,2,4-triazol-3-yl)methanamine
• IUPAC Traditional name: (dimethyl-1,2,4-triazol-3-yl)methanamine
• Synonyms: (4,5-dimethyl-4H-1,2,4-triazol-3-yl)methanamine

Database IDs

• MDL Number: MFCD12191242
• PubChem SID: 164322882
• PubChem CID: 43524624

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9235454
• LogD (pH = 7.4): -2.228855
• Log P: -1.5600002
• Molar Refractivity: 36.3668 cm^3
• Polarizability: 13.16542 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.86

Product Information

• Purity: 95%