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

• ChemBase ID: 239191
• Molecular Formular: C7H8N4O
• Molecular Mass: 164.16462
• Monoisotopic Mass: 164.0698109
• SMILES: c1([nH]c(nn1)N)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nnc([nH]1)N
• InChI: InChI=1S/C7H8N4O/c1-4-2-3-5(12-4)6-9-7(8)11-10-6/h2-3H,1H3,(H3,8,9,10,11)
• InChIKey: RVOUCUWLVCIGJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11170347
• PubChem SID: 164295101
• PubChem CID: 12011793

CALCULATED PROPERTIES

• Acid pKa: 9.138353
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.03372954
• LogD (pH = 7.4): 0.027321916
• Log P: 0.0342264
• Molar Refractivity: 56.0449 cm^3
• Polarizability: 16.336163 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.21

Product Information

• Purity: 95%