5-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-amine

• ChemBase ID: 13826
• Molecular Formular: C10H9N5
• Molecular Mass: 199.21196
• Monoisotopic Mass: 199.08579531
• SMILES: c12c3n(c(nc1cccc2)C)nc(n3)N
• Canonical SMILES: Nc1nn2c(n1)c1ccccc1nc2C
• InChI: InChI=1S/C10H9N5/c1-6-12-8-5-3-2-4-7(8)9-13-10(11)14-15(6)9/h2-5H,1H3,(H2,11,14)
• InChIKey: VPYUIGUODVUCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-amine
• IUPAC Traditional name: 5-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-amine
• Synonyms: 5-Methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-ylamine

Database IDs

• MDL Number: MFCD00447475
• PubChem SID: 160977133
• PubChem CID: 607943

CALCULATED PROPERTIES

• Acid pKa: 14.985703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3141688
• LogD (pH = 7.4): 1.3146981
• Log P: 1.3147049
• Molar Refractivity: 68.113 cm^3
• Polarizability: 21.920792 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false