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

• ChemBase ID: 262941
• Molecular Formular: C9H7ClN4
• Molecular Mass: 206.63168
• Monoisotopic Mass: 206.03592392
• SMILES: n1c(nncc1c1ccc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)N
• InChI: InChI=1S/C9H7ClN4/c10-7-3-1-6(2-4-7)8-5-12-14-9(11)13-8/h1-5H,(H2,11,13,14)
• InChIKey: IPZNMPRJRFYAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06739744
• PubChem SID: 164318851
• PubChem CID: 7176090

CALCULATED PROPERTIES

• Acid pKa: 14.39916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.55673
• LogD (pH = 7.4): 1.5569432
• Log P: 1.5569459
• Molar Refractivity: 56.801 cm^3
• Polarizability: 21.610739 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.957

Product Information

• Purity: 95%