5-(2,5-dichlorophenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 264841
• Molecular Formular: C9H6Cl2N4
• Molecular Mass: 241.07674
• Monoisotopic Mass: 239.99695157
• SMILES: c1(c2nc(nnc2)N)c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)c1cnnc(n1)N)Cl
• InChI: InChI=1S/C9H6Cl2N4/c10-5-1-2-7(11)6(3-5)8-4-13-15-9(12)14-8/h1-4H,(H2,12,14,15)
• InChIKey: LRPJNRNMMDWCBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dichlorophenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2,5-dichlorophenyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(2,5-dichlorophenyl)-1,2,4-triazin-3-amine

Database IDs

• MDL Number: MFCD06739753
• PubChem SID: 164320751
• PubChem CID: 7176081

CALCULATED PROPERTIES

• Acid pKa: 14.360445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1609206
• LogD (pH = 7.4): 2.1609898
• Log P: 2.1609907
• Molar Refractivity: 61.6058 cm^3
• Polarizability: 23.517172 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%