3-(5-chloro-3-methoxy-1H-1,2,4-triazol-1-yl)aniline

• ChemBase ID: 241352
• Molecular Formular: C9H9ClN4O
• Molecular Mass: 224.64696
• Monoisotopic Mass: 224.04648861
• SMILES: n1c(n(nc1OC)c1cc(N)ccc1)Cl
• Canonical SMILES: COc1nn(c(n1)Cl)c1cccc(c1)N
• InChI: InChI=1S/C9H9ClN4O/c1-15-9-12-8(10)14(13-9)7-4-2-3-6(11)5-7/h2-5H,11H2,1H3
• InChIKey: BRBRGHMOKSCVPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-3-methoxy-1H-1,2,4-triazol-1-yl)aniline
• IUPAC Traditional name: 3-(5-chloro-3-methoxy-1,2,4-triazol-1-yl)aniline
• Synonyms: 3-(5-chloro-3-methoxy-1H-1,2,4-triazol-1-yl)aniline

Database IDs

• MDL Number: MFCD22578472
• PubChem SID: 164297262
• PubChem CID: 71756768

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9676058
• LogD (pH = 7.4): 1.9786057
• Log P: 1.9787478
• Molar Refractivity: 59.7293 cm^3
• Polarizability: 22.193735 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.822

Product Information

• Purity: 95%