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

• ChemBase ID: 121514
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: n1c(n[nH]c1N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(n1)N
• InChI: InChI=1S/C9H10N4O/c1-14-7-4-2-6(3-5-7)8-11-9(10)13-12-8/h2-5H,1H3,(H3,10,11,12,13)
• InChIKey: BKEAHUXWMIWWCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54464-14-1
• MDL Number: MFCD02675243; MFCD00815477
• PubChem SID: 162215867
• PubChem CID: 781002

CALCULATED PROPERTIES

• Acid pKa: 10.547702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.61450934
• LogD (pH = 7.4): 0.6164459
• Log P: 0.61674714
• Molar Refractivity: 64.9675 cm^3
• Polarizability: 20.180155 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.59

Product Information

• Purity: 95%; 98%