2-(morpholin-4-yl)-5-(4H-1,2,4-triazol-4-yl)aniline

• ChemBase ID: 124196
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: n1(c2cc(c(N3CCOCC3)cc2)N)cnnc1
• Canonical SMILES: Nc1cc(ccc1N1CCOCC1)n1cnnc1
• InChI: InChI=1S/C12H15N5O/c13-11-7-10(17-8-14-15-9-17)1-2-12(11)16-3-5-18-6-4-16/h1-2,7-9H,3-6,13H2
• InChIKey: UVGMHOWVSMIZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-5-(4H-1,2,4-triazol-4-yl)aniline
• IUPAC Traditional name: 2-(morpholin-4-yl)-5-(1,2,4-triazol-4-yl)aniline
• Synonyms: 2-morpholino-5-(4H-1,2,4-triazol-4-yl)aniline

Database IDs

• PubChem SID: 162218549
• PubChem CID: 49651989

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9329066
• LogD (pH = 7.4): -0.9201649
• Log P: -0.92
• Molar Refractivity: 82.4261 cm^3
• Polarizability: 26.139563 Å^3
• Polar Surface Area: 69.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true