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

• ChemBase ID: 247082
• Molecular Formular: C9H9ClN4
• Molecular Mass: 208.64756
• Monoisotopic Mass: 208.05157399
• SMILES: c1(nc([nH]n1)C)c1c(cc(cc1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)c1n[nH]c(n1)C
• InChI: InChI=1S/C9H9ClN4/c1-5-12-9(14-13-5)7-3-2-6(11)4-8(7)10/h2-4H,11H2,1H3,(H,12,13,14)
• InChIKey: RHQWCQAZOXBOJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14659087
• PubChem SID: 164302992
• PubChem CID: 61399009

CALCULATED PROPERTIES

• Acid pKa: 12.095752
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9839154
• LogD (pH = 7.4): 1.9843727
• Log P: 1.9843873
• Molar Refractivity: 68.2765 cm^3
• Polarizability: 21.3167 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.676

Product Information

• Purity: 95%