methyl 2-[3-(aminomethyl)-1H-1,2,4-triazol-1-yl]acetate

• ChemBase ID: 281487
• Molecular Formular: C6H10N4O2
• Molecular Mass: 170.1692
• Monoisotopic Mass: 170.08037558
• SMILES: n1c(nn(c1)CC(=O)OC)CN
• Canonical SMILES: COC(=O)Cn1cnc(n1)CN
• InChI: InChI=1S/C6H10N4O2/c1-12-6(11)3-10-4-8-5(2-7)9-10/h4H,2-3,7H2,1H3
• InChIKey: AMRLJPUUOQAFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913274
• PubChem SID: 180667018
• PubChem CID: 45792626

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2232041
• LogD (pH = 7.4): -1.5614343
• Log P: -1.1441368
• Molar Refractivity: 52.9733 cm^3
• Polarizability: 16.003836 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.827

Product Information

• Purity: 95%