1-[(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazol-4-amine

• ChemBase ID: 280812
• Molecular Formular: C7H10N6
• Molecular Mass: 178.1945
• Monoisotopic Mass: 178.09669435
• SMILES: c1(ncnn1C)Cn1ncc(c1)N
• Canonical SMILES: Cn1ncnc1Cn1cc(cn1)N
• InChI: InChI=1S/C7H10N6/c1-12-7(9-5-11-12)4-13-3-6(8)2-10-13/h2-3,5H,4,8H2,1H3
• InChIKey: ZYGMTGWGVKSBNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-amine
• Synonyms: 1-[(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD16851292
• PubChem SID: 180666343
• PubChem CID: 54595377

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8890498
• LogD (pH = 7.4): -0.88884276
• Log P: -0.8888401
• Molar Refractivity: 71.6789 cm^3
• Polarizability: 17.369072 Å^3
• Polar Surface Area: 74.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.455

Product Information

• Purity: 95%