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

• ChemBase ID: 124637
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: n1c([nH]nc1C(C)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1[nH]nc(n1)C(C)C
• InChI: InChI=1S/C11H14N4/c1-7(2)10-13-11(15-14-10)8-4-3-5-9(12)6-8/h3-7H,12H2,1-2H3,(H,13,14,15)
• InChIKey: CWPQMMYBLIGSQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218990
• PubChem CID: 46397986

CALCULATED PROPERTIES

• Acid pKa: 11.29668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.600685
• LogD (pH = 7.4): 2.605712
• Log P: 2.6058307
• Molar Refractivity: 72.5473 cm^3
• Polarizability: 23.109138 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-9272

Tautomers