3-[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]aniline

• ChemBase ID: 120753
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: n1c([nH]nc1COC)c1cc(N)ccc1
• Canonical SMILES: COCc1n[nH]c(n1)c1cccc(c1)N
• InChI: InChI=1S/C10H12N4O/c1-15-6-9-12-10(14-13-9)7-3-2-4-8(11)5-7/h2-5H,6,11H2,1H3,(H,12,13,14)
• InChIKey: KYCSASPPOGFMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215106
• PubChem CID: 46398018

CALCULATED PROPERTIES

• Acid pKa: 7.9954233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1851
• LogD (pH = 7.4): 1.0954181
• Log P: 1.1906294
• Molar Refractivity: 69.7993 cm^3
• Polarizability: 22.031755 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true