5-[4-(aminomethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase ID: 281512
• Molecular Formular: C10H11N5
• Molecular Mass: 201.22784
• Monoisotopic Mass: 201.10144538
• SMILES: n1c(nncc1c1ccc(cc1)CN)N
• Canonical SMILES: NCc1ccc(cc1)c1cnnc(n1)N
• InChI: InChI=1S/C10H11N5/c11-5-7-1-3-8(4-2-7)9-6-13-15-10(12)14-9/h1-4,6H,5,11H2,(H2,12,14,15)
• InChIKey: GFDFWUMTBGLCSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(aminomethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-[4-(aminomethyl)phenyl]-1,2,4-triazin-3-amine
• Synonyms: 5-[4-(aminomethyl)phenyl]-1,2,4-triazin-3-amine

Database IDs

• MDL Number: MFCD13196327
• PubChem SID: 180667043
• PubChem CID: 45792648

CALCULATED PROPERTIES

• Acid pKa: 14.398946
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.900717
• LogD (pH = 7.4): -1.8973763
• Log P: 0.0786697
• Molar Refractivity: 60.4696 cm^3
• Polarizability: 23.125908 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.192

Product Information

• Purity: 95%