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

• ChemBase ID: 124636
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: n1c([nH]nc1C(C)C)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1[nH]nc(n1)C(C)C
• InChI: InChI=1S/C11H14N4/c1-7(2)10-13-11(15-14-10)8-5-3-4-6-9(8)12/h3-7H,12H2,1-2H3,(H,13,14,15)
• InChIKey: AQXJICYQPAOGGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197041
• PubChem SID: 162218989
• PubChem CID: 40176631

CALCULATED PROPERTIES

• Acid pKa: 11.256286
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6038258
• LogD (pH = 7.4): 2.6057465
• Log P: 2.6058307
• Molar Refractivity: 72.5473 cm^3
• Polarizability: 23.10872 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.985

Product Information

• Purity: 95%

DETAILS

InterBioScreen - BB_SC-9271

Tautomers