[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methanamine

• ChemBase ID: 114857
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1cnn(c1)Cc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)Cn1ncnc1
• InChI: InChI=1S/C10H12N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,5-6,11H2
• InChIKey: KMPKPILPTOOGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methanamine
• IUPAC Traditional name: [4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
• Synonyms: [4-(1H-1,2,4-Triazol-1-ylmethyl)benzyl]amine

Database IDs

• MDL Number: MFCD08444239
• PubChem SID: 162101286
• PubChem CID: 9504037

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4246738
• LogD (pH = 7.4): -1.49648
• Log P: 0.5648278
• Molar Refractivity: 67.2215 cm^3
• Polarizability: 20.969841 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.184

Product Information

• Purity: 95+%