methyl 3-(1H-1,2,4-triazol-1-yl)propanoate hydrochloride

• ChemBase ID: 123200
• Molecular Formular: C6H10ClN3O2
• Molecular Mass: 191.6155
• Monoisotopic Mass: 191.04615426
• SMILES: n1cnn(c1)CCC(=O)OC.Cl
• Canonical SMILES: COC(=O)CCn1cncn1.Cl
• InChI: InChI=1S/C6H9N3O2.ClH/c1-11-6(10)2-3-9-5-7-4-8-9;/h4-5H,2-3H2,1H3;1H
• InChIKey: BJFXOZOSYSUFGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-1,2,4-triazol-1-yl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-(1,2,4-triazol-1-yl)propanoate hydrochloride
• Synonyms: methyl 3-(1H-1,2,4-triazol-1-yl)propanoate hydrochloride

Database IDs

• PubChem SID: 162217553
• PubChem CID: 51051880

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.42476645
• LogD (pH = 7.4): -0.42452672
• Log P: -0.42452368
• Molar Refractivity: 49.6886 cm^3
• Polarizability: 14.478744 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl