N-(oxan-4-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)aniline

• ChemBase ID: 241479
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1(ncnc1)c1ccc(NCC2CCOCC2)cc1
• Canonical SMILES: O1CCC(CC1)CNc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C14H18N4O/c1-3-14(18-11-15-10-17-18)4-2-13(1)16-9-12-5-7-19-8-6-12/h1-4,10-12,16H,5-9H2
• InChIKey: YHPQPCYKTYBQES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)aniline
• IUPAC Traditional name: N-(oxan-4-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline
• Synonyms: N-(oxan-4-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)aniline

Database IDs

• MDL Number: MFCD17968362
• PubChem SID: 164297389
• PubChem CID: 62386352

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56929976
• LogD (pH = 7.4): 1.2456148
• Log P: 1.2671096
• Molar Refractivity: 77.0811 cm^3
• Polarizability: 28.666702 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.36

Product Information

• Purity: 95%