4-(3-amino-1,2,4-triazin-5-yl)benzonitrile

• ChemBase ID: 262940
• Molecular Formular: C10H7N5
• Molecular Mass: 197.19608
• Monoisotopic Mass: 197.07014525
• SMILES: n1c(nncc1c1ccc(C#N)cc1)N
• Canonical SMILES: N#Cc1ccc(cc1)c1cnnc(n1)N
• InChI: InChI=1S/C10H7N5/c11-5-7-1-3-8(4-2-7)9-6-13-15-10(12)14-9/h1-4,6H,(H2,12,14,15)
• InChIKey: YKQRFPYCTSSRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-1,2,4-triazin-5-yl)benzonitrile
• IUPAC Traditional name: 4-(3-amino-1,2,4-triazin-5-yl)benzonitrile
• Synonyms: 4-(3-amino-1,2,4-triazin-5-yl)benzonitrile

Database IDs

• MDL Number: MFCD11134074
• PubChem SID: 164318850
• PubChem CID: 43134510

CALCULATED PROPERTIES

• Acid pKa: 14.396703
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8088066
• LogD (pH = 7.4): 0.808995
• Log P: 0.80899745
• Molar Refractivity: 57.7178 cm^3
• Polarizability: 21.579592 Å^3
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.682

Product Information

• Purity: 95%