5-benzyl-4H-1,2,4-triazol-3-amine

• ChemBase ID: 14108
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: c1(Cc2ccccc2)[nH]nc(n1)N
• Canonical SMILES: Nc1n[nH]c(n1)Cc1ccccc1
• InChI: InChI=1S/C9H10N4/c10-9-11-8(12-13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
• InChIKey: QGLMSZQOJZAPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22819-07-4
• MDL Number: MFCD02223232; MFCD03789235
• PubChem SID: 160977415
• PubChem CID: 1116697

CALCULATED PROPERTIES

• Acid pKa: 11.472924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.821508
• LogD (pH = 7.4): 1.8613027
• Log P: 1.8627919
• Molar Refractivity: 52.4395 cm^3
• Polarizability: 18.739012 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

DETAILS

InterBioScreen - BB_SC-5728

3 Isomers