5-[(3-methyl-1H-pyrazol-1-yl)methyl]-1H-1,2,4-triazol-3-amine

• ChemBase ID: 124273
• Molecular Formular: C7H10N6
• Molecular Mass: 178.1945
• Monoisotopic Mass: 178.09669435
• SMILES: n1c([nH]nc1N)Cn1nc(cc1)C
• Canonical SMILES: Cc1ccn(n1)Cc1[nH]nc(n1)N
• InChI: InChI=1S/C7H10N6/c1-5-2-3-13(12-5)4-6-9-7(8)11-10-6/h2-3H,4H2,1H3,(H3,8,9,10,11)
• InChIKey: MWHXOZKAXORNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218626
• PubChem CID: 49652005

CALCULATED PROPERTIES

• Acid pKa: 12.6989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20356004
• LogD (pH = 7.4): -0.20237722
• Log P: -0.20235997
• Molar Refractivity: 61.0004 cm^3
• Polarizability: 17.365263 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true