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

• ChemBase ID: 15240
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: c1(c2[nH]c(nn2)N)c(cccc1)OC
• Canonical SMILES: COc1ccccc1c1nnc([nH]1)N
• InChI: InChI=1S/C9H10N4O/c1-14-7-5-3-2-4-6(7)8-11-9(10)13-12-8/h2-5H,1H3,(H3,10,11,12,13)
• InChIKey: VPYFFIZLDRLOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 303192-36-1
• MDL Number: MFCD00461055
• PubChem SID: 160978547
• PubChem CID: 605283

CALCULATED PROPERTIES

• Acid pKa: 10.138075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6154205
• LogD (pH = 7.4): 0.61603177
• Log P: 0.61674714
• Molar Refractivity: 64.9675 cm^3
• Polarizability: 20.187178 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.035

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%