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

• ChemBase ID: 30463
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1c(n[nH]c1CCc1ccccc1)N
• Canonical SMILES: Nc1n[nH]c(n1)CCc1ccccc1
• InChI: InChI=1S/C10H12N4/c11-10-12-9(13-14-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,11,12,13,14)
• InChIKey: VGNXNFZVKIYJKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylethyl)-1H-1,2,4-triazol-3-amine; 3-(2-phenylethyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(2-phenylethyl)-1H-1,2,4-triazol-3-amine; 5-(2-phenylethyl)-2H-1,2,4-triazol-3-amine
• Synonyms: 5-Phenethyl-1H-[1,2,4]triazol-3-ylamine; 3-(2-phenylethyl)-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 76955-91-4
• MDL Number: MFCD04603398; MFCD05182395
• PubChem SID: 160993770
• PubChem CID: 1089053

CALCULATED PROPERTIES

• Acid pKa: 13.271009
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.229468
• LogD (pH = 7.4): 2.2821589
• Log P: 2.283031
• Molar Refractivity: 57.0405 cm^3
• Polarizability: 20.50599 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false