3-(phenoxymethyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 60830
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: n1c([nH]nc1COc1ccccc1)N
• Canonical SMILES: Nc1[nH]nc(n1)COc1ccccc1
• InChI: InChI=1S/C9H10N4O/c10-9-11-8(12-13-9)6-14-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
• InChIKey: XXHUVGCYCSAISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenoxymethyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(phenoxymethyl)-2H-1,2,4-triazol-3-amine
• Synonyms: 3-(Phenoxymethyl)-1H-1,2,4-triazol-5-amine

Database IDs

• MDL Number: MFCD00465605
• PubChem SID: 162026571
• PubChem CID: 3780076

CALCULATED PROPERTIES

• Acid pKa: 8.293075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5357239
• LogD (pH = 7.4): 1.493988
• Log P: 1.544814
• Molar Refractivity: 53.6797 cm^3
• Polarizability: 19.511639 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false