3-(2,5-dimethyl-1H-pyrrol-1-yl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 120955
• Molecular Formular: C8H11N5
• Molecular Mass: 177.20644
• Monoisotopic Mass: 177.10144538
• SMILES: c1(nc([nH]n1)N)n1c(ccc1C)C
• Canonical SMILES: Nc1[nH]nc(n1)n1c(C)ccc1C
• InChI: InChI=1S/C8H11N5/c1-5-3-4-6(2)13(5)8-10-7(9)11-12-8/h3-4H,1-2H3,(H3,9,10,11,12)
• InChIKey: ONISZOBCINFNEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215308
• PubChem CID: 60179217

CALCULATED PROPERTIES

• Acid pKa: 12.455141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.91389304
• LogD (pH = 7.4): 0.9144886
• Log P: 0.9145
• Molar Refractivity: 63.091 cm^3
• Polarizability: 18.242481 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true