1-benzyl-1H-1,2,3-triazol-5-amine

• ChemBase ID: 36964
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1(c(cnn1)N)Cc1ccccc1
• Canonical SMILES: Nc1cnnn1Cc1ccccc1
• InChI: InChI=1S/C9H10N4/c10-9-6-11-12-13(9)7-8-4-2-1-3-5-8/h1-6H,7,10H2
• InChIKey: QRRQLTWAXIGSDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-1,2,3-triazol-5-amine
• IUPAC Traditional name: 3-benzyl-1,2,3-triazol-4-amine
• Synonyms: 1-Benzyl-1H-1,2,3-triazol-5-amine

Database IDs

• MDL Number: MFCD11983439
• PubChem SID: 161000271
• PubChem CID: 23361771

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.005034
• LogD (pH = 7.4): 1.0050678
• Log P: 1.0050682
• Molar Refractivity: 61.8847 cm^3
• Polarizability: 18.74498 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.453

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%